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

• ChemBase编号: 524279
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(CC(C(=O)NCCCCO)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: OCCCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H34N4O2/c26-14-2-1-10-23-21(27)19-6-4-11-25(17-19)20-7-12-24(13-8-20)16-18-5-3-9-22-15-18/h3,5,9,15,19-20,26H,1-2,4,6-8,10-14,16-17H2,(H,23,27)
• InChIKey: RSPDGXUPHHJFJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.675678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.325767
• LogD (pH = 7.4): -2.460268
• Log P: 0.25674823
• 摩尔折射率: 108.644 cm^3
• 极化性: 42.314384 Å^3
• 极化表面积: 68.7 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: 2
• Log P: -0.16
• LOG S: -1.8
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 8