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

• ChemBase编号: 686393
• 分子式: C26H47N5
• 平均质量: 429.68488
• 单一同位素质量: 429.38314653
• SMILES: c1(c(n(nc1)CCC)C)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: CCCn1ncc(c1C)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C26H47N5/c1-3-13-31-23(2)25(19-27-31)22-29(18-17-28-14-7-4-8-15-28)20-24-10-9-16-30(21-24)26-11-5-6-12-26/h19,24,26H,3-18,20-22H2,1-2H3
• InChIKey: LDVSCPRIYRVWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-3-yl)methyl][(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl][(5-methyl-1-propylpyrazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[(5-methyl-1-propyl-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): -2.5581112
• LogD (pH = 7.4): -0.41278017
• Log P: 4.1740704
• 摩尔折射率: 144.671 cm^3
• 极化性: 51.755486 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -2.94
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 8