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

• ChemBase编号: 776556
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: [C@H]1(C(=O)NC2CC2)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)NC1CC1
• InChI: InChI=1S/C23H35N3O4/c1-28-21-6-3-17(12-22(21)29-2)13-26-15-18(14-25-7-9-30-10-8-25)11-19(16-26)23(27)24-20-4-5-20/h3,6,12,18-20H,4-5,7-11,13-16H2,1-2H3,(H,24,27)/t18-,19-/m1/s1
• InChIKey: OBPMJMYCBCCIHN-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.295967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5314817
• LogD (pH = 7.4): -0.39390007
• Log P: 1.1707132
• 摩尔折射率: 116.7879 cm^3
• 极化性: 45.757145 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.01
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6