1-[1-(4-methylpentyl)-7-oxoazepan-4-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 367795
• 分子式: C23H42N4O2
• 平均质量: 406.60518
• 单一同位素质量: 406.3307766
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C2CCN(C(=O)CC2)CCCC(C)C)CC1
• Canonical SMILES: CC(CCCN1CCC(CCC1=O)N1CCC(CC1)(C(=O)N)N1CCCCC1)C
• InChI: InChI=1S/C23H42N4O2/c1-19(2)7-6-13-26-16-10-20(8-9-21(26)28)25-17-11-23(12-18-25,22(24)29)27-14-4-3-5-15-27/h19-20H,3-18H2,1-2H3,(H2,24,29)
• InChIKey: YTOKBLMCYDZWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methylpentyl)-7-oxoazepan-4-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(4-methylpentyl)-7-oxoazepan-4-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[1-(4-methylpentyl)-7-oxo-4-azepanyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 16.11774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0923254
• LogD (pH = 7.4): -0.7662855
• Log P: 1.614285
• 摩尔折射率: 118.2722 cm^3
• 极化性: 46.3736 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -0.97
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6