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

• ChemBase编号: 324690
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(Cn1ncnc1)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cn1cncn1)C
• InChI: InChI=1S/C20H29N5O2/c1-23(20(26)14-25-16-21-15-22-25)13-18-8-11-24(12-9-18)10-7-17-3-5-19(27-2)6-4-17/h3-6,15-16,18H,7-14H2,1-2H3
• InChIKey: VXBMHUJCCLZDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-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): -2.0582452
• LogD (pH = 7.4): -0.49794745
• Log P: 1.175849
• 摩尔折射率: 117.9356 cm^3
• 极化性: 40.553867 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: 1.97
• LOG S: -1.61
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7