1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase编号: 643719
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1(C(=O)COc2cc(OC)ccc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)COc1cccc(c1)OC)CC1CC1
• InChI: InChI=1S/C19H27NO4/c1-23-16-4-2-5-17(10-16)24-12-18(22)20-9-3-8-19(13-20,14-21)11-15-6-7-15/h2,4-5,10,15,21H,3,6-9,11-14H2,1H3
• InChIKey: HADLMTMBBZATSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
• 别名: {3-(cyclopropylmethyl)-1-[(3-methoxyphenoxy)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.056782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8012953
• LogD (pH = 7.4): 1.8012953
• Log P: 1.8012953
• 摩尔折射率: 91.4194 cm^3
• 极化性: 35.999866 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: 2.1
• LOG S: -3.42
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7