(3S)-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 508080
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: s1c(NC(=O)N2C[C@H](c3cc(OC)ccc3)CCC2)nnc1C1CCC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCCN(C1)C(=O)Nc1nnc(s1)C1CCC1
• InChI: InChI=1S/C19H24N4O2S/c1-25-16-9-3-7-14(11-16)15-8-4-10-23(12-15)19(24)20-18-22-21-17(26-18)13-5-2-6-13/h3,7,9,11,13,15H,2,4-6,8,10,12H2,1H3,(H,20,22,24)/t15-/m1/s1
• InChIKey: KYZSWKNUVBGFGU-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: (3S)-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)piperidine-1-carboxamide
• 别名: (3S)-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.293072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3229527
• LogD (pH = 7.4): 3.3224328
• Log P: 3.3229601
• 摩尔折射率: 103.8083 cm^3
• 极化性: 38.604675 Å^3
• 极化表面积: 67.35 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: 3.42
• LOG S: -4.83
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4