3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 506432
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1nc(cn1CC1CN(C(=O)NCCc2ccc(cc2)OC)CCC1)CN
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C19H28N6O2/c1-27-18-6-4-15(5-7-18)8-9-21-19(26)24-10-2-3-16(12-24)13-25-14-17(11-20)22-23-25/h4-7,14,16H,2-3,8-13,20H2,1H3,(H,21,26)
• InChIKey: LCSLLTYNIMAEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: 3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
• 别名: 3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[2-(4-methoxyphenyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.96312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8365952
• LogD (pH = 7.4): -0.17150551
• Log P: 0.7289219
• 摩尔折射率: 115.1153 cm^3
• 极化性: 39.935627 Å^3
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.64
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 7