4-methoxy-3,5-dimethyl-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase编号: 765260
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(Cc2c(c(c(cn2)C)OC)C)C(c2ncccc2)CCC1
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C18H23N3O/c1-13-11-20-16(14(2)18(13)22-3)12-21-10-6-8-17(21)15-7-4-5-9-19-15/h4-5,7,9,11,17H,6,8,10,12H2,1-3H3
• InChIKey: XGPOSEMKUGPXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3,5-dimethyl-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridine
• IUPAC传统名: 4-methoxy-3,5-dimethyl-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridine
• 别名: 4-methoxy-3,5-dimethyl-2-{[2-(2-pyridinyl)-1-pyrrolidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5524306
• LogD (pH = 7.4): 2.7538915
• Log P: 2.8536398
• 摩尔折射率: 87.687 cm^3
• 极化性: 34.18013 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -0.62
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4