2-[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 758353
• 分子式: C21H30ClN5O
• 平均质量: 403.9488
• 单一同位素质量: 403.21388829
• SMILES: n1c(ccn1C)NC(=O)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(CC(=O)Nc1ccn(n1)C)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H30ClN5O/c1-25(16-21(28)23-20-10-12-26(2)24-20)14-18-4-3-11-27(15-18)13-9-17-5-7-19(22)8-6-17/h5-8,10,12,18H,3-4,9,11,13-16H2,1-2H3,(H,23,24,28)
• InChIKey: KEXFEVSWSKORJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: N~2~-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N~2~-methyl-N~1~-(1-methyl-1H-pyrazol-3-yl)glycinamide

理论计算性质

JChem

• Acid pKa: 11.402856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8798954
• LogD (pH = 7.4): 0.9550599
• Log P: 3.1099744
• 摩尔折射率: 127.9096 cm^3
• 极化性: 44.054653 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.17
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8