(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-ol

• ChemBase编号: 528115
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c1-3-7-23-13(2)16(10-21-23)20(25)22-8-6-15(17(24)11-22)14-4-5-18-19(9-14)27-12-26-18/h4-5,9-10,15,17,24H,3,6-8,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QTRLMRZZZDAEHN-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.46773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6754189
• LogD (pH = 7.4): 1.6754621
• Log P: 1.6754627
• 摩尔折射率: 112.0925 cm^3
• 极化性: 38.375412 Å^3
• 极化表面积: 76.82 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: 1.82
• LOG S: -3.46
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4