ethyl 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 664363
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(CC1CCCCO1)C(=O)OCC
• InChI: InChI=1S/C22H37N3O3/c1-3-5-9-20-23-16-18(24-20)17-25-12-10-22(11-13-25,21(26)27-4-2)15-19-8-6-7-14-28-19/h16,19H,3-15,17H2,1-2H3,(H,23,24)
• InChIKey: MXIZOWYMFINACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.286648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7872015
• LogD (pH = 7.4): 3.1058812
• Log P: 3.283359
• 摩尔折射率: 110.7966 cm^3
• 极化性: 43.57948 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.73
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6