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

• ChemBase编号: 718018
• 分子式: C29H33FN2O4
• 平均质量: 492.5817232
• 单一同位素质量: 492.24243577
• SMILES: c12cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCCN(C1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H33FN2O4/c1-34-27-9-5-6-21(28(27)35-2)19-31-16-17-36-26-11-10-23(18-22(26)20-31)29(33)12-14-32(15-13-29)25-8-4-3-7-24(25)30/h3-11,18,33H,12-17,19-20H2,1-2H3
• InChIKey: KGFHTGYZGPMNEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9778118
• LogD (pH = 7.4): 4.130958
• Log P: 4.211624
• 摩尔折射率: 139.5054 cm^3
• 极化性: 53.27286 Å^3
• 极化表面积: 54.4 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: 4.83
• LOG S: -6.3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 4