N-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 580248
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(Cc2cc(C=C)ccc2)CC(CNC(=O)C2CCNCC2)CC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC(C1)CNC(=O)C1CCNCC1
• InChI: InChI=1S/C20H29N3O/c1-2-16-4-3-5-17(12-16)14-23-11-8-18(15-23)13-22-20(24)19-6-9-21-10-7-19/h2-5,12,18-19,21H,1,6-11,13-15H2,(H,22,24)
• InChIKey: WRORRNQJCMGTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: N-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)piperidine-4-carboxamide
• 别名: N-{[1-(3-vinylbenzyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.97078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.6019306
• LogD (pH = 7.4): -2.4411588
• Log P: 1.8425357
• 摩尔折射率: 99.6624 cm^3
• 极化性: 38.76684 Å^3
• 极化表面积: 44.37 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: 1.5
• LOG S: -2.87
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6