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

• ChemBase编号: 783741
• 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)NCc3cnccc3)CCC2)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H31N5O2/c1-2-22-20(27)24-11-7-18(8-12-24)25-10-4-6-17(15-25)19(26)23-14-16-5-3-9-21-13-16/h3,5,9,13,17-18H,2,4,6-8,10-12,14-15H2,1H3,(H,22,27)(H,23,26)
• InChIKey: XKOHWNAWNAKYMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0725155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6001732
• LogD (pH = 7.4): -2.2306242
• Log P: -0.15663934
• 摩尔折射率: 105.4349 cm^3
• 极化性: 40.67784 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: -3.1
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4