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

• ChemBase编号: 819280
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: C(=O)(C1(N)CCC1)NCC1CN(Cc2cc(C=C)ccc2)CCC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCCC(C1)CNC(=O)C1(N)CCC1
• InChI: InChI=1S/C20H29N3O/c1-2-16-6-3-7-17(12-16)14-23-11-4-8-18(15-23)13-22-19(24)20(21)9-5-10-20/h2-3,6-7,12,18H,1,4-5,8-11,13-15,21H2,(H,22,24)
• InChIKey: MQSLYPNVFQNJTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.667932
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4870486
• LogD (pH = 7.4): -0.27868754
• Log P: 2.397677
• 摩尔折射率: 99.0435 cm^3
• 极化性: 38.76684 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: 1.36
• LOG S: -2.75
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6