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

• ChemBase编号: 612619
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: n1c(c[nH]c1CCCC)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]c(n1)CCCC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H40N4O2/c1-4-5-10-25-26-17-23(27-25)20-29(15-16-30-2)18-21-11-13-28(14-12-21)19-22-8-6-7-9-24(22)31-3/h6-9,17,21H,4-5,10-16,18-20H2,1-3H3,(H,26,27)
• InChIKey: UGGJYUXUGJSWJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5782108
• LogD (pH = 7.4): 1.7304592
• Log P: 3.5976155
• 摩尔折射率: 127.6913 cm^3
• 极化性: 49.821575 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -3.38
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 9