N-cyclopropyl-3-{1-[(2-hydroxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 323169
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(Cc2c(O)cccc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C18H26N2O2/c21-17-6-2-1-5-15(17)13-20-11-3-4-14(12-20)7-10-18(22)19-16-8-9-16/h1-2,5-6,14,16,21H,3-4,7-13H2,(H,19,22)
• InChIKey: HRBZMIXTFVMBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[(2-hydroxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(2-hydroxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-[1-(2-hydroxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.307028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0617456
• LogD (pH = 7.4): 0.2948501
• Log P: 1.1279538
• 摩尔折射率: 87.9927 cm^3
• 极化性: 34.305244 Å^3
• 极化表面积: 52.57 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: 1.55
• LOG S: -2.65
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6