1-cyclopentanecarbonyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 391174
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(CN(C(=O)C2CCN(C(=O)C3CCCC3)CC2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H29N3O3/c1-13-17(14(2)25-20-13)12-21(3)18(23)16-8-10-22(11-9-16)19(24)15-6-4-5-7-15/h15-16H,4-12H2,1-3H3
• InChIKey: ZZUYFCYTZYEZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.219424
• LogD (pH = 7.4): 1.2194669
• Log P: 1.2194675
• 摩尔折射率: 96.6538 cm^3
• 极化性: 36.605827 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.85
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4