dimethyl(2-{2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 602140
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: C(=O)(c1n(ccc1)C)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cccn1C)C
• InChI: InChI=1S/C18H27N5O/c1-20(2)12-13-22-11-8-19-17(22)15-6-4-10-23(14-15)18(24)16-7-5-9-21(16)3/h5,7-9,11,15H,4,6,10,12-14H2,1-3H3
• InChIKey: LBUIUWYVZQYELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3174574
• LogD (pH = 7.4): -0.36198455
• Log P: 1.1673244
• 摩尔折射率: 96.4163 cm^3
• 极化性: 36.332047 Å^3
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.4
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 5