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

• ChemBase编号: 459508
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: c12CN(Cc3c(cc(cc3)C)C)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C29H35N3O2/c1-22-5-7-25(23(2)16-22)20-32-14-15-34-28-8-6-24(17-26(28)21-32)19-31-12-9-29(33,10-13-31)27-4-3-11-30-18-27/h3-8,11,16-18,33H,9-10,12-15,19-21H2,1-2H3
• InChIKey: JJYPOYJLLFJXQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[4-(2,4-dimethylbenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6178545
• LogD (pH = 7.4): 2.7901173
• Log P: 4.026788
• 摩尔折射率: 138.4022 cm^3
• 极化性: 53.47021 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.5
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5