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

• ChemBase编号: 632431
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(Cn1ncnc1)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cn1cncn1)C
• InChI: InChI=1S/C20H29N5O2/c1-23(20(26)14-25-16-21-15-22-25)12-17-6-5-10-24(13-17)11-9-18-7-3-4-8-19(18)27-2/h3-4,7-8,15-17H,5-6,9-14H2,1-2H3
• InChIKey: HYEYWANMEYQXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-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): -1.953776
• LogD (pH = 7.4): -0.33425224
• Log P: 1.2174057
• 摩尔折射率: 117.8368 cm^3
• 极化性: 40.55537 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.17
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7