1-{4-[hydroxy(thiophen-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: 624868
• 分子式: C27H30N2O3S
• 平均质量: 462.6037
• 单一同位素质量: 462.19771383
• SMILES: N1(CC(=O)N2CCC(C(c3sccc3)O)CC2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C27H30N2O3S/c30-26(29-14-12-21(13-15-29)27(31)25-11-6-16-33-25)19-28-17-22-9-4-5-10-23(22)32-24(18-28)20-7-2-1-3-8-20/h1-11,16,21,24,27,31H,12-15,17-19H2
• InChIKey: SGAXLGXOQSTITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(thiophen-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(thiophen-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-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2834306
• LogD (pH = 7.4): 3.7599254
• Log P: 3.9638612
• 摩尔折射率: 130.7929 cm^3
• 极化性: 50.986732 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.23
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5