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

• ChemBase编号: 317272
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CC(COc2c(C)cccc2)CCC1)Nc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)NC(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-16-5-2-3-7-20(16)26-15-18-6-4-12-24(14-18)21(25)23-19-10-8-17(13-22)9-11-19/h2-3,5,7-11,18H,4,6,12-15,22H2,1H3,(H,23,25)
• InChIKey: JTAJBZZCSUFANY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4049425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13330598
• LogD (pH = 7.4): 1.0948669
• Log P: 3.1183212
• 摩尔折射率: 105.6091 cm^3
• 极化性: 40.22758 Å^3
• 极化表面积: 67.59 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5