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

• ChemBase编号: 475606
• 分子式: C28H32FN3O3
• 平均质量: 477.5703832
• 单一同位素质量: 477.24277012
• SMILES: c12CN(Cc3cc(c(cc3)F)OC)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COc1cc(ccc1F)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C28H32FN3O3/c1-34-27-16-22(4-6-25(27)29)19-32-13-14-35-26-7-5-21(15-23(26)20-32)18-31-11-8-28(33,9-12-31)24-3-2-10-30-17-24/h2-7,10,15-17,33H,8-9,11-14,18-20H2,1H3
• InChIKey: SSHZETHCDJVTNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5053132
• LogD (pH = 7.4): 2.17544
• Log P: 2.9849758
• 摩尔折射率: 134.9994 cm^3
• 极化性: 52.07575 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.75
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 5