N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 427080
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: C(=O)(NC1CCN(CC1)CCSC)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H28N2O2S/c1-24-13-11-21-9-6-17(7-10-21)20-19(22)16-8-12-23-18-5-3-2-4-15(18)14-16/h2-5,16-17H,6-14H2,1H3,(H,20,22)
• InChIKey: XYVUHFSLFBSKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.69056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8333175
• LogD (pH = 7.4): 0.8671786
• Log P: 2.2032535
• 摩尔折射率: 100.5686 cm^3
• 极化性: 39.281498 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5