N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 552744
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N(C(=O)c1c(c(NC(=O)C2CCN(CC2)C(C)C)ccc1)C)c1nccs1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)Nc1cccc(c1C)C(=O)Nc1nccs1
• InChI: InChI=1S/C20H26N4O2S/c1-13(2)24-10-7-15(8-11-24)18(25)22-17-6-4-5-16(14(17)3)19(26)23-20-21-9-12-27-20/h4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,22,25)(H,21,23,26)
• InChIKey: SACKOIKJFVXWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}piperidine-4-carboxamide
• 别名: 1-isopropyl-N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}piperidine-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.08571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0495529
• LogD (pH = 7.4): 1.3784908
• Log P: 3.419314
• 摩尔折射率: 111.0711 cm^3
• 极化性: 41.066708 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.39
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5