5-chloro-2-(2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 523994
• 分子式: C21H22ClN3OS
• 平均质量: 399.93688
• 单一同位素质量: 399.11721102
• SMILES: n1(c(CN2CC(C(=O)c3c(ccs3)C)CCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H22ClN3OS/c1-15-8-11-27-21(15)20(26)16-4-2-9-24(13-16)14-18-5-3-10-25(18)19-7-6-17(22)12-23-19/h3,5-8,10-12,16H,2,4,9,13-14H2,1H3
• InChIKey: OLGYMRUNUSMBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 5-chloro-2-(2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• 别名: (1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.577812
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.192594
• LogD (pH = 7.4): 4.831028
• Log P: 5.186552
• 摩尔折射率: 121.1681 cm^3
• 极化性: 42.368675 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -4.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5