1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorobenzoyl}piperidine-3-carboxamide

• ChemBase编号: 445108
• 分子式: C20H26ClN3O4
• 平均质量: 407.89114
• 单一同位素质量: 407.16118401
• SMILES: c1(C(=O)N2CC(C(=O)N)CCC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCCC(C1)C(=O)N)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26ClN3O4/c1-13(25)23-9-6-16(7-10-23)28-18-5-4-15(21)11-17(18)20(27)24-8-2-3-14(12-24)19(22)26/h4-5,11,14,16H,2-3,6-10,12H2,1H3,(H2,22,26)
• InChIKey: AWKLISQUCQJNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorobenzoyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorobenzoyl}piperidine-3-carboxamide
• 别名: 1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.928207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39338744
• LogD (pH = 7.4): 0.39338762
• Log P: 0.39338762
• 摩尔折射率: 105.9702 cm^3
• 极化性: 40.686718 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.64
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4