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

• ChemBase编号: 430878
• 分子式: C24H39N3O4
• 平均质量: 433.58416
• 单一同位素质量: 433.29405674
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCOCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)C(=O)NCC(C)C
• InChI: InChI=1S/C24H39N3O4/c1-18(2)13-25-24(28)21-11-20(15-26-7-9-31-10-8-26)16-27(17-21)14-19-5-6-22(29-3)23(12-19)30-4/h5-6,12,18,20-21H,7-11,13-17H2,1-4H3,(H,25,28)/t20-,21-/m1/s1
• InChIKey: GCNDGZZPGRVUNJ-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.527394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7631661
• LogD (pH = 7.4): 0.3589482
• Log P: 1.9494518
• 摩尔折射率: 123.3209 cm^3
• 极化性: 48.323624 Å^3
• 极化表面积: 63.27 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: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -1.39
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6