3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 647864
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O)O)C
• InChI: InChI=1S/C19H28N2O3/c1-12(2)10-17(22)13-6-8-21(9-7-13)19(24)15-11-14-4-3-5-16(14)20-18(15)23/h11-13,17,22H,3-10H2,1-2H3,(H,20,23)
• InChIKey: BNPFIOZZZZSKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1980886
• LogD (pH = 7.4): 1.1979853
• Log P: 1.1980906
• 摩尔折射率: 95.1928 cm^3
• 极化性: 36.098053 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.62
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4