6-phenyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 816723
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: OC(=O)c1ccc(nc1N1CCC(CC1)C(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21(25-12-4-5-13-25)17-10-14-24(15-11-17)20-18(22(27)28)8-9-19(23-20)16-6-2-1-3-7-16/h1-3,6-9,17H,4-5,10-15H2,(H,27,28)
• InChIKey: CBNCFJXFVZNAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-phenyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-phenyl-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7302566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5972028
• LogD (pH = 7.4): 0.30139324
• Log P: 1.7480953
• 摩尔折射率: 108.2021 cm^3
• 极化性: 42.01018 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 2.52
• LOG S: -4.12
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4