(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N3-[2-(dimethylamino)ethyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 406473
• 分子式: C26H35FN4O4
• 平均质量: 486.5789032
• 单一同位素质量: 486.26423384
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCN(C)C)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)NCCN(C)C)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C26H35FN4O4/c1-30(2)12-11-28-25(32)19-14-20(26(33)29-22-8-6-21(27)7-9-22)17-31(16-19)15-18-5-10-23(34-3)24(13-18)35-4/h5-10,13,19-20H,11-12,14-17H2,1-4H3,(H,28,32)(H,29,33)/t19-,20+/m0/s1
• InChIKey: KKNOHDZFRMARAG-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N3-[2-(dimethylamino)ethyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N3-[2-(dimethylamino)ethyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-1-(3,4-dimethoxybenzyl)-N-[2-(dimethylamino)ethyl]-N'-(4-fluorophenyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.142462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5669615
• LogD (pH = 7.4): -0.07226284
• Log P: 2.219352
• 摩尔折射率: 135.0726 cm^3
• 极化性: 51.458385 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.04
• LOG S: -2.06
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7