1-methyl-4-{1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]ethyl}piperazine

• ChemBase编号: 422269
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)c(ncs1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1scnc1C)C
• InChI: InChI=1S/C17H28N4OS/c1-13-16(23-12-18-13)17(22)21-6-4-15(5-7-21)14(2)20-10-8-19(3)9-11-20/h12,14-15H,4-11H2,1-3H3
• InChIKey: JMXCCFAGGKHOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]ethyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]ethyl}piperazine
• 别名: 1-methyl-4-(1-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3897018
• LogD (pH = 7.4): -0.9752667
• Log P: 0.9449421
• 摩尔折射率: 95.2518 cm^3
• 极化性: 36.413467 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.45
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3