N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 499525
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(scc2c1CCCC2)C(=O)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)NC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H27N3O3S/c23-18(17-16-4-2-1-3-14(16)13-26-17)20-15-5-7-21(8-6-15)19(24)22-9-11-25-12-10-22/h13,15H,1-12H2,(H,20,23)
• InChIKey: RUXWBGCWCJNTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0030575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5617042
• LogD (pH = 7.4): 1.5617044
• Log P: 1.5617044
• 摩尔折射率: 101.6721 cm^3
• 极化性: 38.36177 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2