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

• ChemBase编号: 400341
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1)NC(=O)N1CCCCC1CN
• InChI: InChI=1S/C20H25N3O3/c1-25-18-6-4-7-19(13-18)26-17-10-8-15(9-11-17)22-20(24)23-12-3-2-5-16(23)14-21/h4,6-11,13,16H,2-3,5,12,14,21H2,1H3,(H,22,24)
• InChIKey: YTSDXXBHVVPFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminomethyl)-N-[4-(3-methoxyphenoxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(aminomethyl)-N-[4-(3-methoxyphenoxy)phenyl]piperidine-1-carboxamide
• 别名: 2-(aminomethyl)-N-[4-(3-methoxyphenoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.854023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1634685
• LogD (pH = 7.4): 1.0215297
• Log P: 2.780528
• 摩尔折射率: 101.8571 cm^3
• 极化性: 39.190983 Å^3
• 极化表面积: 76.82 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: 2
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5