4-[2-(1H-pyrazol-1-yl)ethyl]-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine

• ChemBase编号: 689848
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H27N3O2/c25-21(19-9-15-26-20-5-2-1-4-18(20)16-19)23-12-6-17(7-13-23)8-14-24-11-3-10-22-24/h1-5,10-11,17,19H,6-9,12-16H2
• InChIKey: YKDORDJNKNFZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine
• IUPAC传统名: 4-[2-(pyrazol-1-yl)ethyl]-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine
• 别名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.672576
• LogD (pH = 7.4): 2.672711
• Log P: 2.6727126
• 摩尔折射率: 112.8087 cm^3
• 极化性: 39.17388 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.35
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4