1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 393071
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)OC)OCC)CC1)C(=O)NC(C)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-5-29-20-12-16(6-7-19(20)28-4)13-25-10-8-17(9-11-25)26-14-18(23-24-26)21(27)22-15(2)3/h6-7,12,14-15,17H,5,8-11,13H2,1-4H3,(H,22,27)
• InChIKey: QUNHLQCTHKSFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(3-ethoxy-4-methoxybenzyl)-4-piperidinyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39202031
• LogD (pH = 7.4): 1.3685697
• Log P: 2.0465243
• 摩尔折射率: 123.8276 cm^3
• 极化性: 42.879948 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.14
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4