2-(2H-1,2,3-benzotriazol-2-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 445685
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C24H31N5O/c1-19-8-3-4-10-21(19)13-15-28-14-7-9-20(17-28)16-27(2)24(30)18-29-25-22-11-5-6-12-23(22)26-29/h3-6,8,10-12,20H,7,9,13-18H2,1-2H3
• InChIKey: PCXKDQICSIUTTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31545624
• LogD (pH = 7.4): 1.7038871
• Log P: 3.6604953
• 摩尔折射率: 131.8755 cm^3
• 极化性: 47.337463 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7