N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide

• ChemBase编号: 682623
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(NCC1CN(Cc2cc(c(cc2)C)C)CCC1)c1ncncc1
• Canonical SMILES: O=C(c1ccncn1)NCC1CCCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N4O/c1-15-5-6-17(10-16(15)2)12-24-9-3-4-18(13-24)11-22-20(25)19-7-8-21-14-23-19/h5-8,10,14,18H,3-4,9,11-13H2,1-2H3,(H,22,25)
• InChIKey: SOOIBDFFMQJYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide
• 别名: N-{[1-(3,4-dimethylbenzyl)piperidin-3-yl]methyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.868624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37642077
• LogD (pH = 7.4): 1.2463914
• Log P: 2.7901816
• 摩尔折射率: 101.1907 cm^3
• 极化性: 38.188965 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5