(3R,4R)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 567085
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2cc3c(nc2)CCC3)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cnc2c(c1)CCC2
• InChI: InChI=1S/C20H28N2O3/c1-14-13-22(8-7-20(14,24)17-5-9-25-10-6-17)19(23)16-11-15-3-2-4-18(15)21-12-16/h11-12,14,17,24H,2-10,13H2,1H3/t14-,20+/m1/s1
• InChIKey: NGHQSRKUOWAUCO-VLIAUNLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0357821
• LogD (pH = 7.4): 1.0775446
• Log P: 1.078106
• 摩尔折射率: 96.5541 cm^3
• 极化性: 37.02737 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.46
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2