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

• ChemBase编号: 737808
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(C1(N)CCC1)NCC1CN(Cc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(C1(N)CCC1)NCC1CCCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H31N3O/c1-15-6-7-17(11-16(15)2)13-23-10-3-5-18(14-23)12-22-19(24)20(21)8-4-9-20/h6-7,11,18H,3-5,8-10,12-14,21H2,1-2H3,(H,22,24)
• InChIKey: BBSMJSJOJIEBNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2485535
• LogD (pH = 7.4): -0.085419364
• Log P: 2.6878178
• 摩尔折射率: 99.4396 cm^3
• 极化性: 38.772022 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.73197

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.14
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5