(3-{2-[1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 459488
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cccn1C1CC1)C
• InChI: InChI=1S/C21H31N5O/c1-23(2)11-5-13-24-15-10-22-20(24)17-6-3-12-25(16-17)21(27)19-7-4-14-26(19)18-8-9-18/h4,7,10,14-15,17-18H,3,5-6,8-9,11-13,16H2,1-2H3
• InChIKey: MHKAJMFJVXNBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(1-cyclopropylpyrrole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3904278
• LogD (pH = 7.4): -0.57700026
• Log P: 1.6928488
• 摩尔折射率: 108.4929 cm^3
• 极化性: 41.126835 Å^3
• 极化表面积: 46.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.1
• 极化表面积: 46.3 Å^2