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

• ChemBase编号: 565618
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)NCCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCC(CC1)n1nnc(c1)CN
• InChI: InChI=1S/C18H26N6O2/c1-26-17-4-2-14(3-5-17)6-9-20-18(25)23-10-7-16(8-11-23)24-13-15(12-19)21-22-24/h2-5,13,16H,6-12,19H2,1H3,(H,20,25)
• InChIKey: SKYUHRYKDPIRKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.909646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3371565
• LogD (pH = 7.4): -0.6715591
• Log P: 0.22676441
• 摩尔折射率: 110.3961 cm^3
• 极化性: 38.097885 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: -0.26
• LOG S: -2.9
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 6