2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 621656
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)c1nc2CCCc2cc1C(=O)N)C
• InChI: InChI=1S/C19H29N3O2/c1-12(2)9-14-11-22(8-7-19(14,3)24)18-15(17(20)23)10-13-5-4-6-16(13)21-18/h10,12,14,24H,4-9,11H2,1-3H3,(H2,20,23)/t14-,19+/m0/s1
• InChIKey: NJZDNMWEKXDRDS-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.972756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8336251
• LogD (pH = 7.4): 2.427333
• Log P: 2.4444327
• 摩尔折射率: 96.7085 cm^3
• 极化性: 36.35357 Å^3
• 极化表面积: 79.45 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: 3.07
• LOG S: -4.24
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4