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

• ChemBase编号: 450753
• 分子式: C26H47N5
• 平均质量: 429.68488
• 单一同位素质量: 429.38314653
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: CCn1nc(c(c1C)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)C
• InChI: InChI=1S/C26H47N5/c1-4-31-23(3)26(22(2)27-31)21-29(18-17-28-14-8-5-9-15-28)19-24-11-10-16-30(20-24)25-12-6-7-13-25/h24-25H,4-21H2,1-3H3
• InChIKey: QGQPPCCAXYRVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-3-yl)methyl][(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl][(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)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): -2.948845
• LogD (pH = 7.4): -0.7984131
• Log P: 3.7829182
• 摩尔折射率: 144.7385 cm^3
• 极化性: 51.67315 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -2.83
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 8