N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 420183
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(Cn1ncnc1)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1cncn1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H31N5O2/c1-3-25(21(27)15-26-17-22-16-23-26)14-19-7-5-10-24(13-19)11-9-18-6-4-8-20(12-18)28-2/h4,6,8,12,16-17,19H,3,5,7,9-11,13-15H2,1-2H3
• InChIKey: DYFITAORLABQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5733347
• LogD (pH = 7.4): 0.064212196
• Log P: 1.5742136
• 摩尔折射率: 122.5854 cm^3
• 极化性: 42.394524 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -1.71
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7