1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 398182
• 分子式: C20H29ClN4
• 平均质量: 360.92406
• 单一同位素质量: 360.20807463
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1c(C)nn(c1Cl)C)CCc1ccccc1
• InChI: InChI=1S/C20H29ClN4/c1-16-19(20(21)24(3)22-16)15-25-12-7-10-18(14-25)23(2)13-11-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-15H2,1-3H3
• InChIKey: KMMCAUCBVZGZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15460502
• LogD (pH = 7.4): 1.0721554
• Log P: 3.2902715
• 摩尔折射率: 117.4994 cm^3
• 极化性: 40.977913 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 4.22
• LOG S: -3.25
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6