(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide

• ChemBase编号: 427033
• 分子式: C27H38FN3O4
• 平均质量: 487.6067232
• 单一同位素质量: 487.28463493
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCCCN(C)C
• InChI: InChI=1S/C27H38FN3O4/c1-30(2)12-6-11-29-27(32)22-13-21(19-35-24-8-5-7-23(28)15-24)17-31(18-22)16-20-9-10-25(33-3)26(14-20)34-4/h5,7-10,14-15,21-22H,6,11-13,16-19H2,1-4H3,(H,29,32)/t21-,22+/m0/s1
• InChIKey: MWHKUPPAFIGNDP-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-[3-(dimethylamino)propyl]-5-[(3-fluorophenoxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.846563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3471136
• LogD (pH = 7.4): -0.15115337
• Log P: 2.7703605
• 摩尔折射率: 136.1362 cm^3
• 极化性: 52.76459 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.4
• LOG S: -2.77
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9