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

• ChemBase编号: 491764
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1)C(Cc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)CC(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C29H35N3O3/c1-22(17-23-4-7-26(33)8-5-23)32-15-16-34-29-9-6-24(18-25(29)21-32)20-31-13-10-27(11-14-31)35-28-3-2-12-30-19-28/h2-9,12,18-19,22,27,33H,10-11,13-17,20-21H2,1H3
• InChIKey: QKGUVMMFIDJIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propyl]phenol
• IUPAC传统名: 4-[2-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol
• 别名: 4-{2-[7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propyl}phenol

理论计算性质

JChem

• Acid pKa: 10.256272
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0496913
• LogD (pH = 7.4): 2.3753953
• Log P: 3.874115
• 摩尔折射率: 139.2322 cm^3
• 极化性: 54.198307 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: 4.27
• LOG S: -3.88
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 7