4-methyl-3-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine

• ChemBase编号: 499348
• 分子式: C18H22N2
• 平均质量: 266.38068
• 单一同位素质量: 266.17829871
• SMILES: N1(C(c2ccc(c3c(ccnc3)C)cc2)C)CCCC1
• Canonical SMILES: CC(c1ccc(cc1)c1cnccc1C)N1CCCC1
• InChI: InChI=1S/C18H22N2/c1-14-9-10-19-13-18(14)17-7-5-16(6-8-17)15(2)20-11-3-4-12-20/h5-10,13,15H,3-4,11-12H2,1-2H3
• InChIKey: XABRZXRTJPTXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine
• IUPAC传统名: 4-methyl-3-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine
• 别名: 4-methyl-3-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.028023917
• LogD (pH = 7.4): 1.2170633
• Log P: 3.6799893
• 摩尔折射率: 84.581 cm^3
• 极化性: 34.12679 Å^3
• 极化表面积: 16.13 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: 3.51
• LOG S: -3.13
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3