[(1-cyclopentylpiperidin-3-yl)methyl][(6-methylpyridin-2-yl)methyl][2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 476881
• 分子式: C25H42N4
• 平均质量: 398.62778
• 单一同位素质量: 398.34094736
• SMILES: N1(CC(CN(Cc2nc(ccc2)C)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: Cc1cccc(n1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C25H42N4/c1-22-9-7-11-24(26-22)21-28(18-17-27-14-5-2-6-15-27)19-23-10-8-16-29(20-23)25-12-3-4-13-25/h7,9,11,23,25H,2-6,8,10,12-21H2,1H3
• InChIKey: PJQQKJZWRNQLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-3-yl)methyl][(6-methylpyridin-2-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl][(6-methylpyridin-2-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[(6-methyl-2-pyridinyl)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): -3.0786905
• LogD (pH = 7.4): -0.85979146
• Log P: 3.6624882
• 摩尔折射率: 123.2577 cm^3
• 极化性: 48.62812 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -2.3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8