2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 387871
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: c1(ncc(s1)CN1CCN(CC(=O)N2CCCCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C17H29N5OS/c1-19(2)17-18-12-15(24-17)13-20-8-10-21(11-9-20)14-16(23)22-6-4-3-5-7-22/h12H,3-11,13-14H2,1-2H3
• InChIKey: BGDOEPUHRXNLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)-1-(piperidin-1-yl)ethanone
• 别名: N,N-dimethyl-5-({4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13782533
• LogD (pH = 7.4): 1.1847969
• Log P: 1.3140472
• 摩尔折射率: 99.3874 cm^3
• 极化性: 37.831223 Å^3
• 极化表面积: 42.92 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: 0
• Log P: 0.24
• LOG S: -3.28
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 5