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

• ChemBase编号: 498627
• 分子式: C13H24N2O2
• 平均质量: 240.34186
• 单一同位素质量: 240.18377802
• SMILES: C1(CN(CCC(=O)N)CCC1)(CC1CC1)CO
• Canonical SMILES: OCC1(CCCN(C1)CCC(=O)N)CC1CC1
• InChI: InChI=1S/C13H24N2O2/c14-12(17)4-7-15-6-1-5-13(9-15,10-16)8-11-2-3-11/h11,16H,1-10H2,(H2,14,17)
• InChIKey: CPLHEOZENOUALP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2393932
• LogD (pH = 7.4): -1.89201
• Log P: 0.12322207
• 摩尔折射率: 67.3291 cm^3
• 极化性: 26.57363 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.2
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6