N-methyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 552769
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H20N4O2S/c1-17-16-19-14(11-23-16)15(21)20-7-4-13(5-8-20)22-10-12-3-2-6-18-9-12/h2-3,6,9,11,13H,4-5,7-8,10H2,1H3,(H,17,19)
• InChIKey: NYVLOBWBSGFEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-methyl-4-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.208237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88073933
• LogD (pH = 7.4): 0.9400708
• Log P: 0.9408963
• 摩尔折射率: 90.3645 cm^3
• 极化性: 33.675434 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.23
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5