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

• ChemBase编号: 666608
• 分子式: C19H36N2O3
• 平均质量: 340.50074
• 单一同位素质量: 340.27259302
• SMILES: C(=O)(CCN1CC(CO)(CCC1)CCOC)NC1CCCCCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C19H36N2O3/c1-24-14-11-19(16-22)10-6-12-21(15-19)13-9-18(23)20-17-7-4-2-3-5-8-17/h17,22H,2-16H2,1H3,(H,20,23)
• InChIKey: BHCRUXHOQFVPLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.006073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7004985
• LogD (pH = 7.4): -0.13598327
• Log P: 1.5293233
• 摩尔折射率: 97.1735 cm^3
• 极化性: 38.31339 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: 1.82
• LOG S: -3.24
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8