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

• ChemBase编号: 684349
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N3O4/c1-12-15(13(2)22-21-12)4-6-20(25)23-8-7-16(17(24)10-23)14-3-5-18-19(9-14)27-11-26-18/h3,5,9,16-17,24H,4,6-8,10-11H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: BTRNRADFXLBVKH-DLBZAZTESA-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]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.393566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2251338
• LogD (pH = 7.4): 1.2285172
• Log P: 1.2285606
• 摩尔折射率: 100.8478 cm^3
• 极化性: 38.579136 Å^3
• 极化表面积: 87.68 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: 2
• Log P: 0.63
• LOG S: -2.44
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4