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

• ChemBase编号: 783437
• 分子式: C20H29ClN4
• 平均质量: 360.92406
• 单一同位素质量: 360.20807463
• SMILES: c1(cn(nc1)C)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4/c1-23(15-19-13-22-24(2)16-19)14-18-8-11-25(12-9-18)10-7-17-3-5-20(21)6-4-17/h3-6,13,16,18H,7-12,14-15H2,1-2H3
• InChIKey: BODYIAYNALLDIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7926078
• LogD (pH = 7.4): 0.30169752
• Log P: 3.4470885
• 摩尔折射率: 117.9456 cm^3
• 极化性: 41.013367 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.24
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7