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

• ChemBase编号: 853691
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCC(CC1)Oc1ncccn1)cccc2
• InChI: InChI=1S/C20H23N5O3/c26-14-18-23-16-4-1-2-5-17(16)25(18)13-8-19(27)24-11-6-15(7-12-24)28-20-21-9-3-10-22-20/h1-5,9-10,15,26H,6-8,11-14H2
• InChIKey: BTYUPOZBGNCEGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• 别名: (1-{3-oxo-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5018822
• LogD (pH = 7.4): 0.5512193
• Log P: 0.5518892
• 摩尔折射率: 103.0022 cm^3
• 极化性: 40.807583 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.26
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6