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

• ChemBase编号: 458294
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: c12CN(Cc3ccc(cc3)OCC)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: CCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C29H35N3O3/c1-2-34-27-8-5-23(6-9-27)20-32-16-17-35-28-10-7-24(18-25(28)22-32)21-31-14-11-29(33,12-15-31)26-4-3-13-30-19-26/h3-10,13,18-19,33H,2,11-12,14-17,20-22H2,1H3
• InChIKey: VKRROXXKKHERQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(4-ethoxyphenyl)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-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[4-(4-ethoxybenzyl)-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): -0.8807591
• LogD (pH = 7.4): 2.2613833
• Log P: 3.199082
• 摩尔折射率: 139.5316 cm^3
• 极化性: 54.281864 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.24
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 5