N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 606183
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3nocc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H21N5O2S/c1-13-21-22-19(27-13)15-3-2-4-16(11-15)20-18(25)14-5-8-24(9-6-14)12-17-7-10-26-23-17/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,20,25)
• InChIKey: DNLVVNAEWWYEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(3-isoxazolylmethyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20693344
• LogD (pH = 7.4): 1.6218599
• Log P: 1.7909535
• 摩尔折射率: 117.0532 cm^3
• 极化性: 39.75883 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.12
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5