N-cyclopropyl-3-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 843140
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(Cc2ccc(C#CCCO)cc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C22H30N2O2/c25-15-2-1-4-18-6-8-20(9-7-18)17-24-14-3-5-19(16-24)10-13-22(26)23-21-11-12-21/h6-9,19,21,25H,2-3,5,10-17H2,(H,23,26)
• InChIKey: RSRNWPYOMJIYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-cyclopropyl-3-{1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.403701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.56046313
• LogD (pH = 7.4): 1.0843183
• Log P: 2.5763304
• 摩尔折射率: 103.2146 cm^3
• 极化性: 40.582943 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -4.09
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9