N-cyclopentyl-3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propanamide

• ChemBase编号: 475443
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: C(=O)(CCN1CC(CO)(CCC1)CCOC)NC1CCCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H32N2O3/c1-22-12-9-17(14-20)8-4-10-19(13-17)11-7-16(21)18-15-5-2-3-6-15/h15,20H,2-14H2,1H3,(H,18,21)
• InChIKey: WRFOPCDPGLRJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propanamide
• 别名: N-cyclopentyl-3-[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.99565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5896358
• LogD (pH = 7.4): -1.0251206
• Log P: 0.640186
• 摩尔折射率: 87.9715 cm^3
• 极化性: 34.634075 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: 0.69
• LOG S: -2.07
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8