N-[(1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 358304
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(cc(ccc1OC)C(C)C)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)CNC(=O)C)C(C)C
• InChI: InChI=1S/C19H30N2O2/c1-14(2)17-7-8-19(23-4)18(10-17)13-21-9-5-6-16(12-21)11-20-15(3)22/h7-8,10,14,16H,5-6,9,11-13H2,1-4H3,(H,20,22)
• InChIKey: XRLDJYUSHPITQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-({1-[(5-isopropyl-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-{[1-(5-isopropyl-2-methoxybenzyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.766773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25172517
• LogD (pH = 7.4): 1.5139787
• Log P: 2.5341623
• 摩尔折射率: 94.7995 cm^3
• 极化性: 36.87242 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.46
• LOG S: -3.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6