N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 424697
• 分子式: C17H27N3O4S2
• 平均质量: 401.54398
• 单一同位素质量: 401.14429836
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CCN2OCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CCN1CCCCO1
• InChI: InChI=1S/C17H27N3O4S2/c21-16(7-10-20-9-1-2-11-24-20)19-8-3-5-15(14-19)13-18-26(22,23)17-6-4-12-25-17/h4,6,12,15,18H,1-3,5,7-11,13-14H2
• InChIKey: HKPBEYQDDPGLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65180576
• LogD (pH = 7.4): 0.6375775
• Log P: 0.6526222
• 摩尔折射率: 100.4414 cm^3
• 极化性: 40.281624 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.16
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6