2-(2H-1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 374057
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2)CC1CC1
• InChI: InChI=1S/C19H25NO4/c21-12-19(10-14-2-3-14)6-1-7-20(11-19)18(22)9-15-4-5-16-17(8-15)24-13-23-16/h4-5,8,14,21H,1-3,6-7,9-13H2
• InChIKey: HOIVAHKWHYSMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: [1-(1,3-benzodioxol-5-ylacetyl)-3-(cyclopropylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8996361
• LogD (pH = 7.4): 1.8996363
• Log P: 1.8996363
• 摩尔折射率: 89.4829 cm^3
• 极化性: 35.272263 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.78
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5