3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 835192
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)N1CCC(CC1)Oc1cnccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C28H31N3O3/c32-28(31-17-12-24(13-18-31)33-25-10-6-15-29-19-25)14-16-30-20-23-9-4-5-11-26(23)34-27(21-30)22-7-2-1-3-8-22/h1-11,15,19,24,27H,12-14,16-18,20-21H2
• InChIKey: JHYUOGPPEJVBJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14040266
• LogD (pH = 7.4): 1.9397758
• Log P: 3.159631
• 摩尔折射率: 131.6046 cm^3
• 极化性: 51.504055 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.38
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6