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

• ChemBase编号: 343044
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: n1c(c[nH]c1CCCC)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)(CO)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H33N3O2/c1-3-4-9-21-23-14-19(24-21)15-25-11-6-10-22(16-25,17-26)13-18-7-5-8-20(12-18)27-2/h5,7-8,12,14,26H,3-4,6,9-11,13,15-17H2,1-2H3,(H,23,24)
• InChIKey: ZMYFYXIMRXSMFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2412686
• LogD (pH = 7.4): 2.8448699
• Log P: 3.3236523
• 摩尔折射率: 109.2485 cm^3
• 极化性: 42.616222 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 3.24
• LOG S: -3.49
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6