1-[4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethan-1-one

• ChemBase编号: 721641
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H31N5O2/c1-14-18(15(2)23-19(14)16(3)27)21(28)26-9-6-7-17(13-26)20-22-8-10-25(20)12-11-24(4)5/h8,10,17,23H,6-7,9,11-13H2,1-5H3
• InChIKey: FSXZGRQYQBSORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
• 别名: 1-{4-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 12.4702215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2705033
• LogD (pH = 7.4): -0.31503364
• Log P: 1.2142787
• 摩尔折射率: 112.1133 cm^3
• 极化性: 41.84583 Å^3
• 极化表面积: 74.23 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: 1
• Log P: 0.63
• LOG S: -2.55
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 6