3-(dimethyl-1,2-oxazol-4-yl)-N-[1-(thian-4-yl)piperidin-4-yl]propanamide

• ChemBase编号: 648694
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(c(onc1C)C)CCC(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(NC1CCN(CC1)C1CCSCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C18H29N3O2S/c1-13-17(14(2)23-20-13)3-4-18(22)19-15-5-9-21(10-6-15)16-7-11-24-12-8-16/h15-16H,3-12H2,1-2H3,(H,19,22)
• InChIKey: OFKCUVPFAGVQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[1-(thian-4-yl)piperidin-4-yl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[1-(thian-4-yl)piperidin-4-yl]propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]propanamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.3159034
• LogD (pH = 7.4): -0.9696549
• Log P: 1.0472394
• 摩尔折射率: 99.7729 cm^3
• 极化性: 38.120655 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.396896
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.54
• LOG S: -3.08
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4