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

• ChemBase编号: 491831
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: c12CN(Cc3cc(c4occc4)ccc3)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cccc(c1)c1ccco1)c1cccnc1
• InChI: InChI=1S/C31H33N3O3/c35-31(28-6-2-12-32-20-28)10-13-33(14-11-31)21-25-8-9-30-27(19-25)23-34(15-17-37-30)22-24-4-1-5-26(18-24)29-7-3-16-36-29/h1-9,12,16,18-20,35H,10-11,13-15,17,21-23H2
• InChIKey: CNJLJFQPAYDKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[3-(furan-2-yl)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-{[3-(furan-2-yl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-({4-[3-(2-furyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56732976
• LogD (pH = 7.4): 2.6903794
• Log P: 3.7074172
• 摩尔折射率: 145.8469 cm^3
• 极化性: 57.76735 Å^3
• 极化表面积: 61.97 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: 4.3
• LOG S: -5.08
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6