1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 478883
• 分子式: C19H26N4OS2
• 平均质量: 390.56594
• 单一同位素质量: 390.15480347
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)CSc1scc(n1)C)Cc1ccncc1
• InChI: InChI=1S/C19H26N4OS2/c1-3-22(11-16-6-8-20-9-7-16)17-5-4-10-23(12-17)18(24)14-26-19-21-15(2)13-25-19/h6-9,13,17H,3-5,10-12,14H2,1-2H3
• InChIKey: CLNZTLFXRGITAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: N-ethyl-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.74564
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6570066
• LogD (pH = 7.4): 1.0926737
• Log P: 2.2307525
• 摩尔折射率: 108.3725 cm^3
• 极化性: 42.05465 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 3.01
• LOG S: -2.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6