4-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-oxobutane-1-sulfonamide

• ChemBase编号: 780273
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CCCS(=O)(=O)N)C
• InChI: InChI=1S/C18H29N3O3S/c1-20(2)14-15-8-10-16(11-9-15)17-6-3-4-12-21(17)18(22)7-5-13-25(19,23)24/h8-11,17H,3-7,12-14H2,1-2H3,(H2,19,23,24)
• InChIKey: NMLCBHWBENFDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-oxobutane-1-sulfonamide
• 别名: 4-(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.701662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.31993
• LogD (pH = 7.4): -0.6896846
• Log P: 0.83700955
• 摩尔折射率: 100.3128 cm^3
• 极化性: 39.74168 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.8
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 7