N,N-dimethyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 540264
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CC(C(=O)N2CCC(CC2)OCc2cnccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H30N4O3/c1-22(2)20(26)24-10-4-6-17(14-24)19(25)23-11-7-18(8-12-23)27-15-16-5-3-9-21-13-16/h3,5,9,13,17-18H,4,6-8,10-12,14-15H2,1-2H3
• InChIKey: RKMJETQMICNWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19186504
• LogD (pH = 7.4): -0.13254057
• Log P: -0.1317152
• 摩尔折射率: 103.5041 cm^3
• 极化性: 39.85651 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.47
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4