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

• ChemBase编号: 697499
• 分子式: C23H35N5O3
• 平均质量: 429.5557
• 单一同位素质量: 429.27399001
• SMILES: c1(nnn(c1)CC1CN(Cc2cc(c(cc2)OC)OCC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)Cn1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C23H35N5O3/c1-5-27(6-2)23(29)20-17-28(25-24-20)16-19-9-8-12-26(15-19)14-18-10-11-21(30-4)22(13-18)31-7-3/h10-11,13,17,19H,5-9,12,14-16H2,1-4H3
• InChIKey: OROGWMDBJWLXBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06521746
• LogD (pH = 7.4): 1.7014133
• Log P: 2.712591
• 摩尔折射率: 133.7733 cm^3
• 极化性: 46.55588 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.04
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5