N-(2-ethoxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 703976
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(CC(C(=O)NCCOCC)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCOCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H34N4O2/c1-2-27-14-10-23-21(26)19-6-4-11-25(17-19)20-7-12-24(13-8-20)16-18-5-3-9-22-15-18/h3,5,9,15,19-20H,2,4,6-8,10-14,16-17H2,1H3,(H,23,26)
• InChIKey: VQTAXACPXMCHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-ethoxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-ethoxyethyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.892375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9031549
• LogD (pH = 7.4): -2.0376556
• Log P: 0.6793603
• 摩尔折射率: 108.6338 cm^3
• 极化性: 42.387287 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.32
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8