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

• ChemBase编号: 494229
• 分子式: C18H22N2
• 平均质量: 266.38068
• 单一同位素质量: 266.17829871
• SMILES: N1(C(c2cc(c3c(cncc3)C)ccc2)C)CCCC1
• Canonical SMILES: CC(c1cccc(c1)c1ccncc1C)N1CCCC1
• InChI: InChI=1S/C18H22N2/c1-14-13-19-9-8-18(14)17-7-5-6-16(12-17)15(2)20-10-3-4-11-20/h5-9,12-13,15H,3-4,10-11H2,1-2H3
• InChIKey: YUSNNVHXGOEHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine
• IUPAC传统名: 3-methyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine
• 别名: 3-methyl-4-[3-(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): 0.015674004
• LogD (pH = 7.4): 1.3478973
• Log P: 3.6799893
• 摩尔折射率: 84.581 cm^3
• 极化性: 34.126434 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