4-amino-N-({1-[(3-methylphenyl)methyl]piperidin-3-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 501687
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1cc(N)ccn1)NCC1CN(Cc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1)CNC(=O)c1nccc(c1)N
• InChI: InChI=1S/C20H26N4O/c1-15-4-2-5-16(10-15)13-24-9-3-6-17(14-24)12-23-20(25)19-11-18(21)7-8-22-19/h2,4-5,7-8,10-11,17H,3,6,9,12-14H2,1H3,(H2,21,22)(H,23,25)
• InChIKey: YWJIQDYXZRSXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-({1-[(3-methylphenyl)methyl]piperidin-3-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-({1-[(3-methylphenyl)methyl]piperidin-3-yl}methyl)pyridine-2-carboxamide
• 别名: 4-amino-N-{[1-(3-methylbenzyl)piperidin-3-yl]methyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.617199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1191156
• LogD (pH = 7.4): 0.5571426
• Log P: 2.1536722
• 摩尔折射率: 102.0287 cm^3
• 极化性: 38.452934 Å^3
• 极化表面积: 71.25 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5