(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)-N3,N3-dimethylpiperidine-3,5-dicarboxamide

• ChemBase编号: 753668
• 分子式: C24H30FN3O4
• 平均质量: 443.5111032
• 单一同位素质量: 443.22203468
• SMILES: [C@H]1(C(=O)N(C)C)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)N(C)C)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C24H30FN3O4/c1-27(2)24(30)18-12-17(23(29)26-20-8-6-19(25)7-9-20)14-28(15-18)13-16-5-10-21(31-3)22(11-16)32-4/h5-11,17-18H,12-15H2,1-4H3,(H,26,29)/t17-,18+/m1/s1
• InChIKey: PZQCCMWSCSIWAP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)-N3,N3-dimethylpiperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)-N3,N3-dimethylpiperidine-3,5-dicarboxamide
• 别名: (3S,5R)-1-(3,4-dimethoxybenzyl)-N'-(4-fluorophenyl)-N,N-dimethyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.221928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55714303
• LogD (pH = 7.4): 1.1650215
• Log P: 2.4243834
• 摩尔折射率: 121.9502 cm^3
• 极化性: 46.256664 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -3.19
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5