1-cyclopentyl-N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 396386
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: n1c(sc(c1C)CNC(=O)C1CN(C(=O)CC1)C1CCCC1)C(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H29N3O2S/c1-12(2)19-21-13(3)16(25-19)10-20-18(24)14-8-9-17(23)22(11-14)15-6-4-5-7-15/h12,14-15H,4-11H2,1-3H3,(H,20,24)
• InChIKey: JVVBEJBOSSFRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.381848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.251407
• LogD (pH = 7.4): 2.2523727
• Log P: 2.2523851
• 摩尔折射率: 98.8123 cm^3
• 极化性: 38.386635 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5