4-({1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 566093
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: N1(CCC(CC1)Oc1ccc(C(=O)NCc2ccncc2)cc1)C(CCSC)C
• Canonical SMILES: CSCCC(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C23H31N3O2S/c1-18(11-16-29-2)26-14-9-22(10-15-26)28-21-5-3-20(4-6-21)23(27)25-17-19-7-12-24-13-8-19/h3-8,12-13,18,22H,9-11,14-17H2,1-2H3,(H,25,27)
• InChIKey: UJQGBVNQAVRPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-({1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-({1-[1-methyl-3-(methylthio)propyl]-4-piperidinyl}oxy)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.996097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.568046
• LogD (pH = 7.4): 1.0015756
• Log P: 2.848309
• 摩尔折射率: 120.6592 cm^3
• 极化性: 46.644703 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.14
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8