1-(carbamoylmethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 488903
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CCC(N(C(=O)C1CCN(CC1)CC(=O)N)C)c1cccnc1
• InChI: InChI=1S/C17H26N4O2/c1-3-15(14-5-4-8-19-11-14)20(2)17(23)13-6-9-21(10-7-13)12-16(18)22/h4-5,8,11,13,15H,3,6-7,9-10,12H2,1-2H3,(H2,18,22)
• InChIKey: HWLHABCUVDINNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-[1-(3-pyridinyl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.950112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7787551
• LogD (pH = 7.4): -0.20454668
• Log P: 0.020628434
• 摩尔折射率: 89.2909 cm^3
• 极化性: 34.742508 Å^3
• 极化表面积: 79.53 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: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.28
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 6