2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 842391
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CC(CC2CC2)(CO)CCC1)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: OCC1(CCCN(C1)CC(=O)NCc1ccccc1OC)CC1CC1
• InChI: InChI=1S/C20H30N2O3/c1-25-18-6-3-2-5-17(18)12-21-19(24)13-22-10-4-9-20(14-22,15-23)11-16-7-8-16/h2-3,5-6,16,23H,4,7-15H2,1H3,(H,21,24)
• InChIKey: JJSFGZMVBJQDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.910167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39249575
• LogD (pH = 7.4): 1.2755075
• Log P: 1.6766872
• 摩尔折射率: 98.6022 cm^3
• 极化性: 38.679085 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.75
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8