4-phenyl-1-[6-(pyrrolidin-1-yl)pyridine-3-carbonyl]azepane

• ChemBase编号: 771014
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O/c26-22(20-10-11-21(23-17-20)24-13-4-5-14-24)25-15-6-9-19(12-16-25)18-7-2-1-3-8-18/h1-3,7-8,10-11,17,19H,4-6,9,12-16H2
• InChIKey: FSGANIUELFXPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[6-(pyrrolidin-1-yl)pyridine-3-carbonyl]azepane
• IUPAC传统名: 4-phenyl-1-[6-(pyrrolidin-1-yl)pyridine-3-carbonyl]azepane
• 别名: 4-phenyl-1-[(6-pyrrolidin-1-ylpyridin-3-yl)carbonyl]azepane

理论计算性质

JChem

• LogD (pH = 7.4): 3.8763957
• Log P: 3.8776226
• 摩尔折射率: 106.4426 cm^3
• 极化性: 39.959656 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7901785

Provided by Chembridge

• Log P: 3.42
• LOG S: -4.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0