N-(1-cycloheptylpiperidin-3-yl)-5-cyclopropyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 550803
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(C2CC2)ocn1)C(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C19H29N3O2/c23-19(17-18(14-9-10-14)24-13-20-17)21-15-6-5-11-22(12-15)16-7-3-1-2-4-8-16/h13-16H,1-12H2,(H,21,23)
• InChIKey: FXEVQILYTJMHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-5-cyclopropyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-5-cyclopropyl-1,3-oxazole-4-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-5-cyclopropyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.261444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50148547
• LogD (pH = 7.4): 1.0647979
• Log P: 2.726683
• 摩尔折射率: 93.5591 cm^3
• 极化性: 36.042793 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.06
• LOG S: -4.08
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4