(3S,4S)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 674097
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H26N4O2/c1-26-10-9-20-19(13-26)22(25-24-20)23(29)27-11-8-18(21(28)14-27)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,18,21,28H,8-11,13-14H2,1H3,(H,24,25)/t18-,21+/m0/s1
• InChIKey: BRCSLJHOTZGTHM-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.895286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32234186
• LogD (pH = 7.4): 1.7300578
• Log P: 1.8975736
• 摩尔折射率: 114.6057 cm^3
• 极化性: 44.257767 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 1.88
• LOG S: -3.65
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2