1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one

• ChemBase编号: 608293
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCC(CC1)C(CC(C)C)O)cccc2
• InChI: InChI=1S/C21H31N3O3/c1-15(2)13-19(26)16-7-10-23(11-8-16)21(27)9-12-24-18-6-4-3-5-17(18)22-20(24)14-25/h3-6,15-16,19,25-26H,7-14H2,1-2H3
• InChIKey: GKAJODBHGFDOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propan-1-one
• 别名: 1-(1-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-4-piperidinyl)-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 13.929103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5437511
• LogD (pH = 7.4): 1.593078
• Log P: 1.5937479
• 摩尔折射率: 105.0424 cm^3
• 极化性: 42.13978 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.14
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7