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

• ChemBase编号: 824084
• 分子式: C23H35ClN4
• 平均质量: 403.0038
• 单一同位素质量: 402.25502482
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CCn1nc(c(c1C)CN(CC1CCN(CC1)CCc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C23H35ClN4/c1-5-28-19(3)23(18(2)25-28)17-26(4)16-21-11-14-27(15-12-21)13-10-20-6-8-22(24)9-7-20/h6-9,21H,5,10-17H2,1-4H3
• InChIKey: GGORMWGBTZWVQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1842554
• LogD (pH = 7.4): 0.86285365
• Log P: 4.134828
• 摩尔折射率: 132.4354 cm^3
• 极化性: 46.383522 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 4.38
• LOG S: -4.54
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7