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

• ChemBase编号: 792000
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c(onc1C)C)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1c(C)noc1C)NC1CC1
• InChI: InChI=1S/C20H32N4O2/c1-14-19(15(2)26-22-14)13-23-10-7-18(8-11-23)24-9-3-4-16(12-24)20(25)21-17-5-6-17/h16-18H,3-13H2,1-2H3,(H,21,25)
• InChIKey: GRLCKSAFNGDZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(3,5-dimethylisoxazol-4-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.767379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8044975
• LogD (pH = 7.4): -1.8377812
• Log P: 0.7482417
• 摩尔折射率: 103.393 cm^3
• 极化性: 39.536476 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.49
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5