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

• ChemBase编号: 539809
• 分子式: C21H31N5O4
• 平均质量: 417.50194
• 单一同位素质量: 417.2376045
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)OC)OCC)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C21H31N5O4/c1-3-30-20-12-16(7-8-19(20)29-2)13-25-10-4-6-17(14-25)26-15-18(23-24-26)21(28)22-9-5-11-27/h7-8,12,15,17,27H,3-6,9-11,13-14H2,1-2H3,(H,22,28)
• InChIKey: GWJPNBLSGFEPBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722056
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0694017
• LogD (pH = 7.4): 0.632447
• Log P: 1.100402
• 摩尔折射率: 125.5971 cm^3
• 极化性: 43.524593 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.12
• LOG S: -3.7
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7