2-chloro-5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase编号: 382299
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: N1(CC(c2c(ccc(c2)OC)OC)CC1)Cc1cnc(Cl)cc1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1ccc(nc1)Cl)OC
• InChI: InChI=1S/C18H21ClN2O2/c1-22-15-4-5-17(23-2)16(9-15)14-7-8-21(12-14)11-13-3-6-18(19)20-10-13/h3-6,9-10,14H,7-8,11-12H2,1-2H3
• InChIKey: CKBODNPDQSLNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-chloro-5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine
• 别名: 2-chloro-5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79428095
• LogD (pH = 7.4): 2.5338178
• Log P: 3.1104238
• 摩尔折射率: 93.3439 cm^3
• 极化性: 35.909435 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.85
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5