3-({1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}oxy)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 463694
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N1(C(=O)CCSC)CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H27N3O3S/c1-29-13-9-21(26)25-11-7-19(8-12-25)28-20-6-2-5-18(14-20)22(27)24-16-17-4-3-10-23-15-17/h2-6,10,14-15,19H,7-9,11-13,16H2,1H3,(H,24,27)
• InChIKey: SPWAYYAVSUFVEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6360068
• LogD (pH = 7.4): 1.7075218
• Log P: 1.7085353
• 摩尔折射率: 115.7555 cm^3
• 极化性: 44.48814 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -5.11
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7