1-(cyclohexylmethyl)-N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 412899
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(C(=O)CCC(C(=O)NCC2CCN(C(=O)C3CC3)CC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H37N3O3/c27-21-9-8-20(16-26(21)15-18-4-2-1-3-5-18)22(28)24-14-17-10-12-25(13-11-17)23(29)19-6-7-19/h17-20H,1-16H2,(H,24,28)
• InChIKey: PSLMMZSVYXLHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-{[1-(cyclopropylcarbonyl)-4-piperidinyl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.870753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.492401
• LogD (pH = 7.4): 1.4924016
• Log P: 1.4924016
• 摩尔折射率: 112.2449 cm^3
• 极化性: 43.815056 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.55
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6