4-{1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine

• ChemBase编号: 624848
• 分子式: C20H19ClN4
• 平均质量: 350.84466
• 单一同位素质量: 350.12982431
• SMILES: N1(Cc2c(Cl)cncc2)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: Clc1cnccc1CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C20H19ClN4/c21-19-12-23-8-3-18(19)14-25-10-5-17(13-25)16-4-9-24-20(11-16)15-1-6-22-7-2-15/h1-4,6-9,11-12,17H,5,10,13-14H2
• InChIKey: BVLHDQPSMGFZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-{1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• 别名: 4-{1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03881287
• LogD (pH = 7.4): 1.8532314
• Log P: 2.80332
• 摩尔折射率: 99.8066 cm^3
• 极化性: 40.00484 Å^3
• 极化表面积: 41.91 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: 2.68
• LOG S: -3.04
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4