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

• ChemBase编号: 574488
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(Cc2ccc(cc2)C)CC(CCNC(=O)C2(N)CCC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCCC(C1)CCNC(=O)C1(N)CCC1
• InChI: InChI=1S/C20H31N3O/c1-16-5-7-18(8-6-16)15-23-13-2-4-17(14-23)9-12-22-19(24)20(21)10-3-11-20/h5-8,17H,2-4,9-15,21H2,1H3,(H,22,24)
• InChIKey: KXYOQUDIUTYOBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.79249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4902031
• LogD (pH = 7.4): -0.51966345
• Log P: 2.5774083
• 摩尔折射率: 99.0982 cm^3
• 极化性: 38.851166 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.09
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6