(3R,4R)-4-(hydroxymethyl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 435328
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C16H22N2O4/c1-22-15-12(7-10-3-2-4-13(10)17-15)16(21)18-6-5-11(9-19)14(20)8-18/h7,11,14,19-20H,2-6,8-9H2,1H3/t11-,14+/m1/s1
• InChIKey: JVKQVNYMABTIIS-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.116735645
• LogD (pH = 7.4): 0.11726031
• Log P: 0.11726704
• 摩尔折射率: 81.812 cm^3
• 极化性: 31.047918 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.71
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3