N-[(3R,5S)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-3-yl]-2-phenylacetamide

• ChemBase编号: 676594
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: C(=O)(N1CCC(CC1)(F)F)[C@H]1NC[C@@H](C1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)N[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C18H23F2N3O2/c19-18(20)6-8-23(9-7-18)17(25)15-11-14(12-21-15)22-16(24)10-13-4-2-1-3-5-13/h1-5,14-15,21H,6-12H2,(H,22,24)/t14-,15+/m1/s1
• InChIKey: VXIYSPWFIIEEFP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(3R,5S)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-3-yl]-2-phenylacetamide
• 别名: N-{(3R,5S)-5-[(4,4-difluoropiperidin-1-yl)carbonyl]pyrrolidin-3-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.654447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0274103
• LogD (pH = 7.4): -0.5573989
• Log P: 1.0115992
• 摩尔折射率: 88.4236 cm^3
• 极化性: 34.387604 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.18
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4