1-[(4-chlorophenyl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 442625
• 分子式: C20H29ClN4
• 平均质量: 360.92406
• 单一同位素质量: 360.20807463
• SMILES: c1(c(n(nc1C)CC)C)CNC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CNC1CCCN(C1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H29ClN4/c1-4-25-16(3)20(15(2)23-25)12-22-19-6-5-11-24(14-19)13-17-7-9-18(21)10-8-17/h7-10,19,22H,4-6,11-14H2,1-3H3
• InChIKey: NBUWZNXMVPDNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: 1-(4-chlorobenzyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1192236
• LogD (pH = 7.4): 1.7688667
• Log P: 3.4599211
• 摩尔折射率: 117.3469 cm^3
• 极化性: 40.92996 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.17
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5