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

• ChemBase编号: 680690
• 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)NCc2ncccc2)cc1)C(CCSC)C
• Canonical SMILES: CSCCC(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C23H31N3O2S/c1-18(12-16-29-2)26-14-10-22(11-15-26)28-21-8-6-19(7-9-21)23(27)25-17-20-5-3-4-13-24-20/h3-9,13,18,22H,10-12,14-17H2,1-2H3,(H,25,27)
• InChIKey: ZOCGJJZRCJIQLZ-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-2-ylmethyl)benzamide
• IUPAC传统名: 4-({1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-({1-[1-methyl-3-(methylthio)propyl]-4-piperidinyl}oxy)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.896723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39483953
• LogD (pH = 7.4): 1.0844786
• Log P: 2.929781
• 摩尔折射率: 120.137 cm^3
• 极化性: 46.6458 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: -5.38
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8