N-cyclopropyl-1-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 614983
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1c(occ1CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1coc(n1)C(C)C)NC1CC1
• InChI: InChI=1S/C21H34N4O2/c1-15(2)21-23-18(14-27-21)13-24-10-7-19(8-11-24)25-9-3-4-16(12-25)20(26)22-17-5-6-17/h14-17,19H,3-13H2,1-2H3,(H,22,26)
• InChIKey: QJQMNJOCZQHARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.749229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.260609
• LogD (pH = 7.4): -1.0648574
• Log P: 1.4427149
• 摩尔折射率: 106.0391 cm^3
• 极化性: 41.451828 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.63
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6