[(2-butyl-1H-imidazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 778112
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: n1c(c[nH]c1CCCC)CN(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C24H38N4O/c1-4-5-12-24-25-16-22(26-24)19-27(2)17-20-9-8-14-28(18-20)15-13-21-10-6-7-11-23(21)29-3/h6-7,10-11,16,20H,4-5,8-9,12-15,17-19H2,1-3H3,(H,25,26)
• InChIKey: WEFPLACGXIRMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(2-butyl-1H-imidazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.286861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.696508
• LogD (pH = 7.4): 1.7918522
• Log P: 3.974809
• 摩尔折射率: 121.304 cm^3
• 极化性: 47.228752 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.16
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8