1-(4-methyl-1,3-oxazole-5-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 535624
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)c(nco1)C
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)c1ocnc1C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)15-6-8-16(9-7-15)21-17-5-4-10-22(11-17)19(23)18-14(3)20-12-24-18/h6-9,12-13,17,21H,4-5,10-11H2,1-3H3
• InChIKey: SISWGQQOEOGGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,3-oxazole-5-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: N-(4-isopropylphenyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-amine
• 别名: N-(4-isopropylphenyl)-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.149098
• LogD (pH = 7.4): 2.2481518
• Log P: 2.2495737
• 摩尔折射率: 95.793 cm^3
• 极化性: 35.575794 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.95
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3