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

• ChemBase编号: 716489
• 分子式: C28H38F3N5O2
• 平均质量: 533.6288296
• 单一同位素质量: 533.29776014
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3cnccc3)CCC(=O)NCCOC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C28H38F3N5O2/c1-38-17-11-33-27(37)8-7-23-21-34(20-22-4-3-10-32-19-22)12-9-26(23)36-15-13-35(14-16-36)25-6-2-5-24(18-25)28(29,30)31/h2-6,10,18-19,23,26H,7-9,11-17,20-21H2,1H3,(H,33,37)/t23-,26+/m0/s1
• InChIKey: LAZCUOBDVDFAJR-JYFHCDHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.656703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4358695
• LogD (pH = 7.4): 1.1496419
• Log P: 2.7578416
• 摩尔折射率: 143.4634 cm^3
• 极化性: 54.098476 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.17
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 9