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

• ChemBase编号: 318417
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: c12CN(Cc3c(OCC=C)cccc3)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C30H35N3O3/c1-2-17-35-28-8-4-3-6-25(28)22-33-16-18-36-29-10-9-24(19-26(29)23-33)21-32-14-11-30(34,12-15-32)27-7-5-13-31-20-27/h2-10,13,19-20,34H,1,11-12,14-18,21-23H2
• InChIKey: FLXATJONQGQMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[2-(prop-2-en-1-yloxy)phenyl]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-(prop-2-en-1-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-({4-[2-(allyloxy)benzyl]-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): -0.32961202
• LogD (pH = 7.4): 2.689382
• Log P: 3.5735238
• 摩尔折射率: 143.9457 cm^3
• 极化性: 55.888466 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.17
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8