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

• ChemBase编号: 325284
• 分子式: C22H39N5
• 平均质量: 373.57856
• 单一同位素质量: 373.32054627
• SMILES: N1(CC(CN(Cc2ncc[nH]2)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: C1CCN(CC1)CCN(Cc1ncc[nH]1)CC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C22H39N5/c1-4-12-25(13-5-1)15-16-26(19-22-23-10-11-24-22)17-20-7-6-14-27(18-20)21-8-2-3-9-21/h10-11,20-21H,1-9,12-19H2,(H,23,24)
• InChIKey: IAYDREDRMLOKFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.621494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4897747
• LogD (pH = 7.4): -1.9294502
• Log P: 2.6220152
• 摩尔折射率: 113.6271 cm^3
• 极化性: 44.54617 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: 3.21
• LOG S: -2.02
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 8