1-({4-[(2,3,6-trifluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol

• ChemBase编号: 506646
• 分子式: C22H25F3N2O2
• 平均质量: 406.4413096
• 单一同位素质量: 406.18681271
• SMILES: c1(c(c(ccc1F)F)F)CN1Cc2c(OCC1)ccc(c2)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C22H25F3N2O2/c23-19-2-3-20(24)22(25)18(19)14-27-9-10-29-21-4-1-15(11-16(21)13-27)12-26-7-5-17(28)6-8-26/h1-4,11,17,28H,5-10,12-14H2
• InChIKey: TUANGSAWAMTPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(2,3,6-trifluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol
• 别名: 1-{[4-(2,3,6-trifluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24897322
• LogD (pH = 7.4): 2.1645691
• Log P: 2.9974816
• 摩尔折射率: 106.6237 cm^3
• 极化性: 40.25511 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 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: -3.1
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4