3-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 670367
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C18H28N4O3S/c1-19-18-21-15(12-26-18)17(24)22-8-6-13(7-9-22)4-5-16(23)20-11-14-3-2-10-25-14/h12-14H,2-11H2,1H3,(H,19,21)(H,20,23)
• InChIKey: VMPICOZDOKQRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}piperidin-4-yl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.2625265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0145048
• LogD (pH = 7.4): 1.0145127
• Log P: 1.0145128
• 摩尔折射率: 101.9649 cm^3
• 极化性: 38.392307 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.51
• LOG S: -2.0
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7