{1-[4-(4-propylphenyl)benzoyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 602681
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)CCC)cc2)CC(CC1)CN
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC(C1)CN
• InChI: InChI=1S/C21H26N2O/c1-2-3-16-4-6-18(7-5-16)19-8-10-20(11-9-19)21(24)23-13-12-17(14-22)15-23/h4-11,17H,2-3,12-15,22H2,1H3
• InChIKey: JOIIBBOWNWSRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-propylphenyl)benzoyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[4-(4-propylphenyl)benzoyl]pyrrolidin-3-yl}methanamine
• 别名: ({1-[(4'-propylbiphenyl-4-yl)carbonyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.58055496
• LogD (pH = 7.4): 1.2948371
• Log P: 3.589789
• 摩尔折射率: 99.8092 cm^3
• 极化性: 39.64056 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.16
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5