1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 687548
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1onc(c1)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H32N4O3/c1-15-12-19(28-22-15)14-23(2)20(26)17-4-3-9-25(13-17)18-7-10-24(11-8-18)21(27)16-5-6-16/h12,16-18H,3-11,13-14H2,1-2H3
• InChIKey: NUCRAUPFTLJLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.134281
• LogD (pH = 7.4): -1.8000581
• Log P: 0.23348358
• 摩尔折射率: 107.4767 cm^3
• 极化性: 41.16203 Å^3
• 极化表面积: 69.89 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: 0
• Log P: 0.36
• LOG S: -2.34
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5