2-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine

• ChemBase编号: 415032
• 分子式: C17H27N3
• 平均质量: 273.41638
• 单一同位素质量: 273.22049788
• SMILES: N1(c2cc(ncc2)C)CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C17H27N3/c1-14-13-17(5-8-18-14)20-11-6-16(7-12-20)15(2)19-9-3-4-10-19/h5,8,13,15-16H,3-4,6-7,9-12H2,1-2H3
• InChIKey: VHBNOPDWSGYTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine
• 别名: 2-methyl-4-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6360097
• LogD (pH = 7.4): -2.0422764
• Log P: 2.304767
• 摩尔折射率: 85.1501 cm^3
• 极化性: 32.67658 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.73
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3