1-{1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}-1,4-diazepan-5-one

• ChemBase编号: 841325
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H27N3O3S/c23-18-7-11-21(12-8-20-18)14-5-9-22(10-6-14)19(24)17-4-3-16(26-17)15-2-1-13-25-15/h3-4,14-15H,1-2,5-13H2,(H,20,23)
• InChIKey: SUOIERVTWSDKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}-1,4-diazepan-5-one
• 别名: 1-(1-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-4-piperidinyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.091263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3798358
• LogD (pH = 7.4): -0.6742421
• Log P: 0.644911
• 摩尔折射率: 101.3671 cm^3
• 极化性: 38.898716 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3