2-(2-methylpyrrolidin-1-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 843122
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(N2C(CCC2)C)cc1
• Canonical SMILES: CC1CCCN1c1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-19-6-5-15-27(19)23-12-11-22(18-25-23)24(28)26-16-13-21(14-17-26)10-9-20-7-3-2-4-8-20/h2-4,7-8,11-12,18-19,21H,5-6,9-10,13-17H2,1H3
• InChIKey: MENFNZMMFQQMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpyrrolidin-1-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(2-methylpyrrolidin-1-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• 别名: 2-(2-methylpyrrolidin-1-yl)-5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.656844
• LogD (pH = 7.4): 4.7376246
• Log P: 4.738766
• 摩尔折射率: 115.4624 cm^3
• 极化性: 43.57153 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 4.26
• LOG S: -5.59
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5