(3R,5S)-N-[(2-methoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 513072
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: [C@H]1(C(=O)NCc2c(OC)cccc2)CN(C[C@H](C1)CN1CCOCC1)CCc1ccccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCOCC1
• InChI: InChI=1S/C27H37N3O3/c1-32-26-10-6-5-9-24(26)18-28-27(31)25-17-23(19-29-13-15-33-16-14-29)20-30(21-25)12-11-22-7-3-2-4-8-22/h2-10,23,25H,11-21H2,1H3,(H,28,31)/t23-,25-/m1/s1
• InChIKey: WVVXQHRCUPYCQE-ILBGXUMGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(2-methoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[(2-methoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2-methoxybenzyl)-5-(4-morpholinylmethyl)-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.636263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0763146
• LogD (pH = 7.4): 0.4225465
• Log P: 2.8759542
• 摩尔折射率: 132.4811 cm^3
• 极化性: 51.64592 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -2.95
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8