N-benzyl-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 640322
• 分子式: C19H27ClN4
• 平均质量: 346.89748
• 单一同位素质量: 346.19242456
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1c(C)nn(c1Cl)C)Cc1ccccc1
• InChI: InChI=1S/C19H27ClN4/c1-15-18(19(20)23(3)21-15)14-24-11-7-10-17(13-24)22(2)12-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-14H2,1-3H3
• InChIKey: VBHZXNYDJLDQAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38968143
• LogD (pH = 7.4): 0.9994828
• Log P: 3.0016103
• 摩尔折射率: 112.7444 cm^3
• 极化性: 39.20958 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -2.45
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5