1-(4-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 837776
• 分子式: C28H39N3O3S
• 平均质量: 497.69256
• 单一同位素质量: 497.27121312
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCCN(C1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C1CCN(CC1)C(=O)C)c1ccc(s1)C
• InChI: InChI=1S/C28H39N3O3S/c1-20-6-7-27(35-20)23-15-24-18-31(25-8-11-30(12-9-25)21(2)32)13-14-33-28(24)26(16-23)34-19-22-5-4-10-29(3)17-22/h6-7,15-16,22,25H,4-5,8-14,17-19H2,1-3H3
• InChIKey: UZGOQBMBRVAMIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.677935
• LogD (pH = 7.4): 1.5529695
• Log P: 3.2806735
• 摩尔折射率: 142.5331 cm^3
• 极化性: 56.422676 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 3.57
• LOG S: -4.09
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5