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

• ChemBase编号: 490020
• 分子式: C28H30F3N3O2
• 平均质量: 497.5519096
• 单一同位素质量: 497.22901188
• SMILES: C(c1cc(CN2Cc3c(OCC2)ccc(c3)CN2CCC(c3cnccc3)(CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cccc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C28H30F3N3O2/c29-28(30,31)24-4-1-3-21(16-24)19-34-13-14-36-26-7-6-22(15-23(26)20-34)18-33-11-8-27(35,9-12-33)25-5-2-10-32-17-25/h1-7,10,15-17,35H,8-9,11-14,18-20H2
• InChIKey: MQNZEQNNBNPFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-1-[(4-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(pyridin-3-yl)-1-[(4-{[3-(trifluoromethyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperidin-4-ol
• 别名: 4-(3-pyridinyl)-1-({4-[3-(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.787231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48671243
• LogD (pH = 7.4): 3.0787544
• Log P: 3.8777938
• 摩尔折射率: 134.2935 cm^3
• 极化性: 50.84188 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.18
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5