1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-one

• ChemBase编号: 531792
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1(c(nc2c1cccc2)C(C)C)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)17-19-13-6-4-5-7-14(13)21(17)11-16(23)20-9-8-18(3,24)15(22)10-20/h4-7,12,15,22,24H,8-11H2,1-3H3/t15-,18+/m0/s1
• InChIKey: BHKIQXDUVLRMNS-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(2-isopropyl-1,3-benzodiazol-1-yl)ethanone
• 别名: (3S*,4R*)-1-[(2-isopropyl-1H-benzimidazol-1-yl)acetyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• 极化性: 36.53651 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.466471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3966826
• LogD (pH = 7.4): 0.8647073
• Log P: 0.8765013
• 摩尔折射率: 90.6671 cm^3

Provided by Chembridge

• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.18