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

• ChemBase编号: 329204
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: c12CN(Cc3cc(OCC)ccc3)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: CCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C29H35N3O3/c1-2-34-27-7-3-5-23(18-27)21-32-15-16-35-28-9-8-24(17-25(28)22-32)20-31-13-10-29(33,11-14-31)26-6-4-12-30-19-26/h3-9,12,17-19,33H,2,10-11,13-16,20-22H2,1H3
• InChIKey: OEFOWSXFJPLUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(3-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-[(3-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[4-(3-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): -0.8615318
• LogD (pH = 7.4): 2.268002
• Log P: 3.199082
• 摩尔折射率: 139.5316 cm^3
• 极化性: 54.2819 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