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

• ChemBase编号: 338031
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1nc(cn1CC1CN(C(=O)NCc2cc(OC)ccc2)CCC1)CN
• Canonical SMILES: COc1cccc(c1)CNC(=O)N1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C18H26N6O2/c1-26-17-6-2-4-14(8-17)10-20-18(25)23-7-3-5-15(11-23)12-24-13-16(9-19)21-22-24/h2,4,6,8,13,15H,3,5,7,9-12,19H2,1H3,(H,20,25)
• InChIKey: UVWIGEYFOQNRKQ-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-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}-N-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide
• 别名: 3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(3-methoxybenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.739331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1252563
• LogD (pH = 7.4): -0.4601667
• Log P: 0.44026068
• 摩尔折射率: 110.3603 cm^3
• 极化性: 38.096058 Å^3
• 极化表面积: 98.3 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.31
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 6