1-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 756308
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: N1(CC(=O)N2CCC(C(c3ncccc3)O)CC2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C28H31N3O3/c32-27(31-16-13-22(14-17-31)28(33)24-11-6-7-15-29-24)20-30-18-23-10-4-5-12-25(23)34-26(19-30)21-8-2-1-3-9-21/h1-12,15,22,26,28,33H,13-14,16-20H2
• InChIKey: ZPLROBSKUQYRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: {1-[(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-4-piperidinyl}(2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.5520115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3371738
• LogD (pH = 7.4): 2.862372
• Log P: 3.0669687
• 摩尔折射率: 131.299 cm^3
• 极化性: 51.440594 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.83
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5