{1-[(4-{[4-(methylsulfanyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidin-2-yl}methanol

• ChemBase编号: 328967
• 分子式: C24H32N2O2S
• 平均质量: 412.58808
• 单一同位素质量: 412.21844927
• SMILES: N1(Cc2cc3CN(Cc4ccc(SC)cc4)CCOc3cc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C24H32N2O2S/c1-29-23-8-5-19(6-9-23)15-25-12-13-28-24-10-7-20(14-21(24)17-25)16-26-11-3-2-4-22(26)18-27/h5-10,14,22,27H,2-4,11-13,15-18H2,1H3
• InChIKey: FKHVSSMOTDTEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-{[4-(methylsulfanyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[(4-{[4-(methylsulfanyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperidin-2-yl}methanol
• 别名: [1-({4-[4-(methylthio)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-2-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.11208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11662761
• LogD (pH = 7.4): 2.836568
• Log P: 4.0995646
• 摩尔折射率: 123.1136 cm^3
• 极化性: 47.965927 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -3.2
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5