N-ethyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide

• ChemBase编号: 343374
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H31N5O2/c1-2-21-20(27)24-12-8-18(9-13-24)25-11-5-6-16(15-25)19(26)23-14-17-7-3-4-10-22-17/h3-4,7,10,16,18H,2,5-6,8-9,11-15H2,1H3,(H,21,27)(H,23,26)
• InChIKey: PXEQGKOZIAQISZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• 别名: N~1~'-ethyl-N~3~-(2-pyridinylmethyl)-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.168406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4609241
• LogD (pH = 7.4): -2.12655
• Log P: -0.07516745
• 摩尔折射率: 104.9127 cm^3
• 极化性: 40.678677 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.36
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4