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

• ChemBase编号: 784850
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(C1(N)CCC1)NCC1CN(Cc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCCC(C1)CNC(=O)C1(N)CCC1
• InChI: InChI=1S/C20H31N3O2/c1-15-11-18(25-2)7-6-17(15)14-23-10-3-5-16(13-23)12-22-19(24)20(21)8-4-9-20/h6-7,11,16H,3-5,8-10,12-14,21H2,1-2H3,(H,22,24)
• InChIKey: JLVSRAIZUHJGGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.520334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.812223
• LogD (pH = 7.4): -0.5657962
• Log P: 2.016725
• 摩尔折射率: 100.8616 cm^3
• 极化性: 39.511906 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.79
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6