(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 854770
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-13(2)24-15(4)18(14(3)22-24)10-23-8-7-17(19(25)11-23)16-5-6-20-21(9-16)27-12-26-20/h5-6,9,13,17,19,25H,7-8,10-12H2,1-4H3/t17-,19+/m0/s1
• InChIKey: APXOCWMWBCPSOG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.470691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39044785
• LogD (pH = 7.4): 1.3805323
• Log P: 2.34429
• 摩尔折射率: 116.2497 cm^3
• 极化性: 40.54748 Å^3
• 极化表面积: 59.75 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.98
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4