1-(carbamoylmethyl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 643576
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(CNC(=O)C2CCN(CC(=O)N)CC2)c2cnccc2)CCCCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c21-19(26)15-24-11-6-16(7-12-24)20(27)23-14-18(17-5-4-8-22-13-17)25-9-2-1-3-10-25/h4-5,8,13,16,18H,1-3,6-7,9-12,14-15H2,(H2,21,26)(H,23,27)
• InChIKey: TVYNBPDGXHWLMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.472843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2511487
• LogD (pH = 7.4): -0.9753475
• Log P: -0.21336733
• 摩尔折射率: 105.2827 cm^3
• 极化性: 41.064095 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -1.44
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7