N,N-dimethyl-1-[(3R,5S)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 624086
• 分子式: C20H28F3N3O2
• 平均质量: 399.4504296
• 单一同位素质量: 399.21336181
• SMILES: N1(C(=O)[C@@H]2C[C@H](COc3cc(C(F)(F)F)ccc3)CNC2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)[C@H]1CNC[C@H](C1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H28F3N3O2/c1-25(2)17-6-7-26(12-17)19(27)15-8-14(10-24-11-15)13-28-18-5-3-4-16(9-18)20(21,22)23/h3-5,9,14-15,17,24H,6-8,10-13H2,1-2H3/t14-,15+,17?/m0/s1
• InChIKey: RWLOULCYPJSWLA-BTPDTDQASA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[(3R,5S)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[(3R,5S)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carbonyl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-[((3R,5S)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinyl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4248395
• LogD (pH = 7.4): -1.5699023
• Log P: 1.8252466
• 摩尔折射率: 101.6577 cm^3
• 极化性: 38.784065 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -2.37
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4