N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 489690
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(c[nH]c1CCCC)CN1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C20H29N5O/c1-2-3-8-19-22-13-18(24-19)15-25-10-5-6-16(14-25)11-23-20(26)17-7-4-9-21-12-17/h4,7,9,12-13,16H,2-3,5-6,8,10-11,14-15H2,1H3,(H,22,24)(H,23,26)
• InChIKey: CVKUXRQFGAKLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.180232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16731896
• LogD (pH = 7.4): 1.3824888
• Log P: 1.7590662
• 摩尔折射率: 103.3613 cm^3
• 极化性: 39.645626 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -4.04
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6