N,N-bis(2-hydroxyethyl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase编号: 713513
• 分子式: C29H40F3N5O3
• 平均质量: 563.6548096
• 单一同位素质量: 563.30832483
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ncccc3)CCC(=O)N(CCO)CCO)CC2)ccc1)(F)(F)F
• Canonical SMILES: OCCN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccn1)CCO
• InChI: InChI=1S/C29H40F3N5O3/c30-29(31,32)24-4-3-6-26(20-24)35-12-14-36(15-13-35)27-9-11-34(22-25-5-1-2-10-33-25)21-23(27)7-8-28(40)37(16-18-38)17-19-39/h1-6,10,20,23,27,38-39H,7-9,11-19,21-22H2/t23-,27+/m0/s1
• InChIKey: DTSXMXYZPSLFDP-WNCULLNHSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(2-hydroxyethyl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC传统名: N,N-bis(2-hydroxyethyl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• 别名: N,N-bis(2-hydroxyethyl)-3-((3S*,4R*)-1-(2-pyridinylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 83.38 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 6
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.43

JChem

• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• Acid pKa: 15.273096
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8728654
• LogD (pH = 7.4): 0.33152047
• Log P: 1.729761
• 摩尔折射率: 149.379 cm^3
• 极化性: 56.521034 Å^3
• 极化表面积: 83.38 Å^2