2,4-dimethyl-N-{4-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}benzamide

• ChemBase编号: 841766
• 分子式: C24H31N3OS
• 平均质量: 409.58744
• 单一同位素质量: 409.21878363
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CCSCC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C24H31N3OS/c1-18-3-8-23(19(2)17-18)24(28)25-20-4-6-21(7-5-20)26-11-9-22(10-12-26)27-13-15-29-16-14-27/h3-8,17,22H,9-16H2,1-2H3,(H,25,28)
• InChIKey: OUOLWMUOIQNIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{4-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}benzamide
• IUPAC传统名: 2,4-dimethyl-N-{4-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}benzamide
• 别名: 2,4-dimethyl-N-{4-[4-(4-thiomorpholinyl)-1-piperidinyl]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.943506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4455652
• LogD (pH = 7.4): 3.0909402
• Log P: 4.587982
• 摩尔折射率: 126.9137 cm^3
• 极化性: 47.32725 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.16
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4