N-(2-methoxy-6-methylphenyl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide

• ChemBase编号: 753826
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(Nc1c(OC)cccc1C)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Nc1c(C)cccc1OC
• InChI: InChI=1S/C21H26N2O4/c1-15-7-6-10-19(26-3)20(15)22-21(24)23-13-11-16(12-14-23)27-18-9-5-4-8-17(18)25-2/h4-10,16H,11-14H2,1-3H3,(H,22,24)
• InChIKey: QKBKBXPMCGASLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-6-methylphenyl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methoxy-6-methylphenyl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide
• 别名: N-(2-methoxy-6-methylphenyl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.986947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1750526
• LogD (pH = 7.4): 3.1750422
• Log P: 3.175053
• 摩尔折射率: 105.3429 cm^3
• 极化性: 40.05834 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.7
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5