methyl 2-({4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}methyl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 389369
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: c1(nc(oc1)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H30N4O4/c1-27-20(26)17-13-28-18(22-17)12-23-9-6-16(7-10-23)24-8-2-3-14(11-24)19(25)21-15-4-5-15/h13-16H,2-12H2,1H3,(H,21,25)
• InChIKey: LWGVOGZEIMLSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}methyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-({4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}methyl)-1,3-oxazole-4-carboxylate
• 别名: methyl 2-({3-[(cyclopropylamino)carbonyl]-1,4'-bipiperidin-1'-yl}methyl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.674315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1102667
• LogD (pH = 7.4): -1.9942328
• Log P: 0.25714993
• 摩尔折射率: 103.8995 cm^3
• 极化性: 40.484833 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.58
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7