3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]propan-1-one

• ChemBase编号: 446183
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)CCn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C20H29N3O3/c1-2-9-20(15-25)10-5-11-22(14-20)19(26)8-12-23-17-7-4-3-6-16(17)21-18(23)13-24/h3-4,6-7,24-25H,2,5,8-15H2,1H3
• InChIKey: BDFNHCBLGYSCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]propan-1-one
• 别名: (1-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-3-propylpiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.940371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2961115
• LogD (pH = 7.4): 1.3454385
• Log P: 1.3461083
• 摩尔折射率: 100.3961 cm^3
• 极化性: 40.29744 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: 2.4
• LOG S: -3.87
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7