1-[2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrrolidin-2-one

• ChemBase编号: 743810
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CN2C(=O)CCC2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C18H29N5O2/c1-20(2)12-13-22-11-7-19-18(22)15-5-9-21(10-6-15)17(25)14-23-8-3-4-16(23)24/h7,11,15H,3-6,8-10,12-14H2,1-2H3
• InChIKey: ZVNBCRLIMAIWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
• 别名: 1-[2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-2-oxoethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.478878
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2170587
• LogD (pH = 7.4): -2.2521245
• Log P: -0.72092295
• 摩尔折射率: 96.9623 cm^3
• 极化性: 37.18733 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.66
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6