[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 740026
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O3/c1-20-9-6-19-18(20)17(22)14-4-7-21(8-5-14)11-13-2-3-15-16(10-13)24-12-23-15/h2-3,6,9-10,14,17,22H,4-5,7-8,11-12H2,1H3
• InChIKey: GWXFFCXVIQXDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: [1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2223359
• LogD (pH = 7.4): 0.78653723
• Log P: 1.4313383
• 摩尔折射率: 90.4463 cm^3
• 极化性: 35.269524 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4
• 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: -1.78
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4