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

• ChemBase编号: 823324
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: n1c(c[nH]c1CCCC)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C25H40N4O/c1-4-6-12-25-26-17-23(27-25)20-28(5-2)18-22-10-8-14-29(19-22)15-13-21-9-7-11-24(16-21)30-3/h7,9,11,16-17,22H,4-6,8,10,12-15,18-20H2,1-3H3,(H,26,27)
• InChIKey: VALXXWRJHMIXPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48566398
• LogD (pH = 7.4): 2.1208565
• Log P: 4.331617
• 摩尔折射率: 126.0526 cm^3
• 极化性: 49.073143 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.17
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8