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

• ChemBase编号: 607045
• 分子式: C24H42ClN5
• 平均质量: 436.07678
• 单一同位素质量: 435.31287405
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: Cc1nn(c(c1CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)Cl)C
• InChI: InChI=1S/C24H42ClN5/c1-20-23(24(25)27(2)26-20)19-29(16-15-28-12-6-3-7-13-28)17-21-9-8-14-30(18-21)22-10-4-5-11-22/h21-22H,3-19H2,1-2H3
• InChIKey: MSUFHCGMVMMMSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1267452
• LogD (pH = 7.4): -0.8909628
• Log P: 3.5456042
• 摩尔折射率: 139.6461 cm^3
• 极化性: 49.944332 Å^3
• 极化表面积: 27.54 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: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -2.89
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 8