1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4-dimethoxyphenyl)ethan-1-one

• ChemBase编号: 844716
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1ccc(cc1OC)OC)CC1CC1
• InChI: InChI=1S/C20H29NO4/c1-24-17-7-6-16(18(11-17)25-2)10-19(23)21-9-3-8-20(13-21,14-22)12-15-4-5-15/h6-7,11,15,22H,3-5,8-10,12-14H2,1-2H3
• InChIKey: RCXWXDSPHPALTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
• 别名: {3-(cyclopropylmethyl)-1-[(2,4-dimethoxyphenyl)acetyl]piperidin-3-yl}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): 1.9610602
• LogD (pH = 7.4): 1.9610603
• Log P: 1.9610603
• 摩尔折射率: 96.6424 cm^3
• 极化性: 37.835266 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.38
• LOG S: -3.77
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7