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

• ChemBase编号: 632271
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(nnnc1)CC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C19H28N6O2/c1-23(19(26)14-25-15-20-21-22-25)12-16-6-5-10-24(13-16)11-9-17-7-3-4-8-18(17)27-2/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
• InChIKey: OMYMFTSWNJLYMT-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-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3154461
• LogD (pH = 7.4): -0.6961242
• Log P: 0.8555312
• 摩尔折射率: 117.2359 cm^3
• 极化性: 39.70638 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.33
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7