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

• ChemBase编号: 468890
• 分子式: C25H45N5
• 平均质量: 415.6583
• 单一同位素质量: 415.36749647
• SMILES: c1([nH]c(nc1C)CC)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)C
• InChI: InChI=1S/C25H45N5/c1-3-25-26-21(2)24(27-25)20-29(17-16-28-13-7-4-8-14-28)18-22-10-9-15-30(19-22)23-11-5-6-12-23/h22-23H,3-20H2,1-2H3,(H,26,27)
• InChIKey: XADRYDHHPKZIRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3194113
• LogD (pH = 7.4): -1.3418729
• Log P: 3.4238205
• 摩尔折射率: 127.8367 cm^3
• 极化性: 49.92319 Å^3
• 极化表面积: 38.4 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: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -3.31
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 8