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

• ChemBase编号: 387160
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c12CN(Cc3c(ccc(c3)OC)OC)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1)OC
• InChI: InChI=1S/C29H35N3O4/c1-34-26-6-8-27(35-2)24(17-26)21-32-14-15-36-28-7-5-22(16-23(28)20-32)19-31-12-9-29(33,10-13-31)25-4-3-11-30-18-25/h3-8,11,16-18,33H,9-10,12-15,19-21H2,1-2H3
• InChIKey: MCRWTXIHRQUHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[4-(2,5-dimethoxybenzyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9280664
• LogD (pH = 7.4): 1.8587984
• Log P: 2.6846027
• 摩尔折射率: 141.2462 cm^3
• 极化性: 54.945118 Å^3
• 极化表面积: 67.29 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: 7
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.53
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 5