({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 717113
• 分子式: C20H29ClN4
• 平均质量: 360.92406
• 单一同位素质量: 360.20807463
• SMILES: c1([nH]nc(c1)C)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4/c1-16-12-20(23-22-16)15-24(2)13-18-4-3-10-25(14-18)11-9-17-5-7-19(21)8-6-17/h5-8,12,18H,3-4,9-11,13-15H2,1-2H3,(H,22,23)
• InChIKey: XOFVQPHGUHVHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)methyl[(3-methyl-1H-pyrazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.609427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3293402
• LogD (pH = 7.4): 1.0049524
• Log P: 3.4163404
• 摩尔折射率: 107.0998 cm^3
• 极化性: 41.014572 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.0
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7