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

• ChemBase编号: 512047
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: c12CN(Cc3c(c(c(cc3)OC)C)C)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C30H37N3O3/c1-22-23(2)28(35-3)9-7-25(22)20-33-15-16-36-29-8-6-24(17-26(29)21-33)19-32-13-10-30(34,11-14-32)27-5-4-12-31-18-27/h4-9,12,17-18,34H,10-11,13-16,19-21H2,1-3H3
• InChIKey: IXRIBDDMALBTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(4-methoxy-2,3-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-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[4-(4-methoxy-2,3-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5495431
• LogD (pH = 7.4): 2.7779448
• Log P: 3.8691168
• 摩尔折射率: 144.8654 cm^3
• 极化性: 55.97044 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: 3.85
• LOG S: -4.42
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 5