1-[2-(pyridin-2-yl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 593635
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: N1(C(=O)CN2Cc3c(OC(c4cscc4)C2)cccc3)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CN1CC(Oc2c(C1)cccc2)c1cscc1
• InChI: InChI=1S/C25H27N3O2S/c29-25(28-13-6-4-9-22(28)21-8-3-5-12-26-21)17-27-15-19-7-1-2-10-23(19)30-24(16-27)20-11-14-31-18-20/h1-3,5,7-8,10-12,14,18,22,24H,4,6,9,13,15-17H2
• InChIKey: HAHLATLECAECRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[2-(pyridin-2-yl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethyl}-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7221258
• LogD (pH = 7.4): 3.8462381
• Log P: 3.9191163
• 摩尔折射率: 122.0045 cm^3
• 极化性: 47.624584 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.68
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4