[(2-butyl-1H-imidazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 692988
• 分子式: C24H42N4O
• 平均质量: 402.61648
• 单一同位素质量: 402.33586198
• SMILES: n1c(c[nH]c1CCCC)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H42N4O/c1-2-3-10-24-25-16-21(26-24)18-27(19-23-9-6-15-29-23)17-20-11-13-28(14-12-20)22-7-4-5-8-22/h16,20,22-23H,2-15,17-19H2,1H3,(H,25,26)
• InChIKey: FDEFMMWCKBGRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(2-butyl-1H-imidazol-4-yl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.286991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8232402
• LogD (pH = 7.4): 0.54970694
• Log P: 3.8510802
• 摩尔折射率: 120.2399 cm^3
• 极化性: 47.304455 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -3.23
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8