[(3S,5R)-5-[(dimethylamino)methyl]-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl]methanol

• ChemBase编号: 472211
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C19H29N3O3/c1-21(2)9-13-7-14(12-23)11-22(10-13)19(24)16-8-15-5-4-6-17(15)20-18(16)25-3/h8,13-14,23H,4-7,9-12H2,1-3H3/t13-,14+/m1/s1
• InChIKey: NODQXRXYQINLAT-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5138745
• LogD (pH = 7.4): -1.2251229
• Log P: 0.87076813
• 摩尔折射率: 98.4788 cm^3
• 极化性: 37.431248 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.33
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5