1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 391020
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H27N3O4/c1-14-10-15(2)24(22-14)8-3-4-21(26)23-9-7-17(18(25)12-23)16-5-6-19-20(11-16)28-13-27-19/h5-6,10-11,17-18,25H,3-4,7-9,12-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: QYSAIWJBXPNWGO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.46835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2705153
• LogD (pH = 7.4): 1.2735382
• Log P: 1.273577
• 摩尔折射率: 115.6942 cm^3
• 极化性: 40.415657 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.42
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5