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

• ChemBase编号: 864130
• 分子式: C23H41N5
• 平均质量: 387.60514
• 单一同位素质量: 387.33619634
• SMILES: c1(c(nc[nH]1)C)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: Cc1nc[nH]c1CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H41N5/c1-20-23(25-19-24-20)18-27(15-14-26-11-5-2-6-12-26)16-21-8-7-13-28(17-21)22-9-3-4-10-22/h19,21-22H,2-18H2,1H3,(H,24,25)
• InChIKey: WZJIRROJGAVKRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.732327
• LogD (pH = 7.4): -2.0912366
• Log P: 2.60022
• 摩尔折射率: 118.7691 cm^3
• 极化性: 46.312634 Å^3
• 极化表面积: 38.4 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: 1
• Log P: 3.56
• LOG S: -2.15
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 8