N-cyclohexyl-3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide

• ChemBase编号: 362719
• 分子式: C19H34N2O2
• 平均质量: 322.48546
• 单一同位素质量: 322.26202834
• SMILES: C1(CN(CCC(=O)NC2CCCCC2)CCC1)(CC1CC1)CO
• Canonical SMILES: OCC1(CCCN(C1)CCC(=O)NC1CCCCC1)CC1CC1
• InChI: InChI=1S/C19H34N2O2/c22-15-19(13-16-7-8-16)10-4-11-21(14-19)12-9-18(23)20-17-5-2-1-3-6-17/h16-17,22H,1-15H2,(H,20,23)
• InChIKey: ZTWGABYRHUHUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide
• IUPAC传统名: N-cyclohexyl-3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide
• 别名: N-cyclohexyl-3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.0286875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1750984
• LogD (pH = 7.4): 0.26089483
• Log P: 2.1461687
• 摩尔折射率: 93.24 cm^3
• 极化性: 36.8905 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.81
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7