1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}piperidine-3-carboxamide

• ChemBase编号: 456971
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)CC(C(=O)N)CCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H29N3O4/c1-22-10-7-16(8-11-22)27-17-6-5-14(12-18(17)26-2)20(25)23-9-3-4-15(13-23)19(21)24/h5-6,12,15-16H,3-4,7-11,13H2,1-2H3,(H2,21,24)
• InChIKey: FRQAOFVAVNPNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}piperidine-3-carboxamide
• 别名: 1-{3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzoyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.392769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4249198
• LogD (pH = 7.4): -0.66529566
• Log P: 0.40477732
• 摩尔折射率: 103.3574 cm^3
• 极化性: 39.753883 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -1.69
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 4