N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 863249
• 分子式: C25H36N4OS
• 平均质量: 440.64454
• 单一同位素质量: 440.26098279
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCCc1scnc1C
• InChI: InChI=1S/C25H36N4OS/c1-19-5-3-4-6-22(19)17-28-13-10-23(11-14-28)29-15-8-21(9-16-29)25(30)26-12-7-24-20(2)27-18-31-24/h3-6,18,21,23H,7-17H2,1-2H3,(H,26,30)
• InChIKey: GCEYQELTIJVLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: 1'-(2-methylbenzyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.550606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.433656
• LogD (pH = 7.4): 0.051783964
• Log P: 2.880451
• 摩尔折射率: 129.2558 cm^3
• 极化性: 49.80244 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.08
• LOG S: -3.9
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7