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

• ChemBase编号: 325555
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c1-2-19-21-7-10-22(19)9-6-20(25)23-8-5-15(16(24)12-23)14-3-4-17-18(11-14)27-13-26-17/h3-4,7,10-11,15-16,24H,2,5-6,8-9,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: RLRYRBAWPUMNAV-JKSUJKDBSA-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-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.4683485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1609758
• LogD (pH = 7.4): 0.95799077
• Log P: 1.1549308
• 摩尔折射率: 99.2137 cm^3
• 极化性: 38.66511 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: 1.39
• LOG S: -3.1
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5