1-[(1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 826929
• 分子式: C19H32N4O4S
• 平均质量: 412.54678
• 单一同位素质量: 412.21442652
• SMILES: c1(n(c(cn1)CN1CC(CN2C(=O)CCC2)CCC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C19H32N4O4S/c1-3-28(25,26)19-20-12-17(23(19)10-11-27-2)15-21-8-4-6-16(13-21)14-22-9-5-7-18(22)24/h12,16H,3-11,13-15H2,1-2H3
• InChIKey: GGQPORBXZDMWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4610895
• LogD (pH = 7.4): -0.09801121
• Log P: -0.090709135
• 摩尔折射率: 108.8525 cm^3
• 极化性: 42.704998 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.47
• LOG S: 0.77
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7