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

• ChemBase编号: 369739
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1nc(cn1CC1CCN(C(=O)NCc2cc(OC)ccc2)CC1)CO
• Canonical SMILES: COc1cccc(c1)CNC(=O)N1CCC(CC1)Cn1nnc(c1)CO
• InChI: InChI=1S/C18H25N5O3/c1-26-17-4-2-3-15(9-17)10-19-18(25)22-7-5-14(6-8-22)11-23-12-16(13-24)20-21-23/h2-4,9,12,14,24H,5-8,10-11,13H2,1H3,(H,19,25)
• InChIKey: XTFAYVYWYFFFAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50558466
• LogD (pH = 7.4): 0.5055856
• Log P: 0.50558573
• 摩尔折射率: 108.8016 cm^3
• 极化性: 37.13362 Å^3
• 极化表面积: 92.51 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: 0.12
• LOG S: -3.23
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6