N-(4-ethenylphenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 342026
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C(=O)(N1C(CN2CCCC2)CCCC1)Nc1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)NC(=O)N1CCCCC1CN1CCCC1
• InChI: InChI=1S/C19H27N3O/c1-2-16-8-10-17(11-9-16)20-19(23)22-14-4-3-7-18(22)15-21-12-5-6-13-21/h2,8-11,18H,1,3-7,12-15H2,(H,20,23)
• InChIKey: ZMTPOSZMXVZJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethenylphenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-ethenylphenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• 别名: 2-(pyrrolidin-1-ylmethyl)-N-(4-vinylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.14885497
• LogD (pH = 7.4): 1.6938275
• Log P: 3.39604
• 摩尔折射率: 96.4497 cm^3
• 极化性: 36.511593 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.9
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4