(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 392944
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(C(=O)N2CCC(C(c3sccc3)O)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C20H24N2O3S/c1-25-19-15(12-14-4-2-5-16(14)21-19)20(24)22-9-7-13(8-10-22)18(23)17-6-3-11-26-17/h3,6,11-13,18,23H,2,4-5,7-10H2,1H3
• InChIKey: BOFSREZJQIRNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: {1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4-piperidinyl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8472033
• LogD (pH = 7.4): 2.8477287
• Log P: 2.8477354
• 摩尔折射率: 101.722 cm^3
• 极化性: 38.641792 Å^3
• 极化表面积: 62.66 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: 2.53
• LOG S: -4.08
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4