(1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(cyclopropylmethyl)piperidin-3-yl)methanol

• ChemBase编号: 564159
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C(=O)(N1CC(CC2CC2)(CO)CCC1)c1cc2c(nc1)CCC2
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cnc2c(c1)CCC2)CC1CC1
• InChI: InChI=1S/C19H26N2O2/c22-13-19(10-14-5-6-14)7-2-8-21(12-19)18(23)16-9-15-3-1-4-17(15)20-11-16/h9,11,14,22H,1-8,10,12-13H2
• InChIKey: SLYRGGVLSLOPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(cyclopropylmethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(cyclopropylmethyl)piperidin-3-yl)methanol
• 别名: [3-(cyclopropylmethyl)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9178476
• LogD (pH = 7.4): 1.9596052
• Log P: 1.9601665
• 摩尔折射率: 89.9651 cm^3
• 极化性: 34.483074 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.62
• LOG S: -2.88
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4