1-({3-[4-(propan-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 393584
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N1CCC(CC1)C(C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCC(CC1)C(C)C
• InChI: InChI=1S/C18H29N3O3/c1-13(2)14-3-9-21(10-4-14)18(23)17-11-16(24-19-17)12-20-7-5-15(22)6-8-20/h11,13-15,22H,3-10,12H2,1-2H3
• InChIKey: CMLDVMIWLJZXNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[4-(propan-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-{[3-(4-isopropylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-({3-[(4-isopropylpiperidin-1-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31351086
• LogD (pH = 7.4): 0.9581218
• Log P: 1.0700644
• 摩尔折射率: 93.9845 cm^3
• 极化性: 35.645256 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.41
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4