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

• ChemBase编号: 680974
• 分子式: C27H36F3N5O
• 平均质量: 503.6028496
• 单一同位素质量: 503.28719546
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ncccc3)CCC(=O)N(C)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccn1)C
• InChI: InChI=1S/C27H36F3N5O/c1-32(2)26(36)10-9-21-19-33(20-23-7-3-4-12-31-23)13-11-25(21)35-16-14-34(15-17-35)24-8-5-6-22(18-24)27(28,29)30/h3-8,12,18,21,25H,9-11,13-17,19-20H2,1-2H3/t21-,25+/m0/s1
• InChIKey: NXYVYWGXIKADFL-SQJMNOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49266133
• LogD (pH = 7.4): 1.7117245
• Log P: 3.109965
• 摩尔折射率: 136.7944 cm^3
• 极化性: 51.540764 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.81
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 7