3-(methoxymethyl)-N-[4-(3-methoxyphenoxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 557427
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1CC(COC)CCC1)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)Nc1ccc(cc1)Oc1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O4/c1-25-15-16-5-4-12-23(14-16)21(24)22-17-8-10-18(11-9-17)27-20-7-3-6-19(13-20)26-2/h3,6-11,13,16H,4-5,12,14-15H2,1-2H3,(H,22,24)
• InChIKey: GPTUHFWGNYNZCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-N-[4-(3-methoxyphenoxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(methoxymethyl)-N-[4-(3-methoxyphenoxy)phenyl]piperidine-1-carboxamide
• 别名: 3-(methoxymethyl)-N-[4-(3-methoxyphenoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.887304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1307223
• LogD (pH = 7.4): 3.130722
• Log P: 3.1307223
• 摩尔折射率: 105.2898 cm^3
• 极化性: 40.201157 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6