N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 554200
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(cnc1)CNC(=O)CCN1CCN(c2cc(ccc2)C)CC1)C1CC1
• Canonical SMILES: O=C(NCc1cncn1C1CC1)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-17-3-2-4-19(13-17)25-11-9-24(10-12-25)8-7-21(27)23-15-20-14-22-16-26(20)18-5-6-18/h2-4,13-14,16,18H,5-12,15H2,1H3,(H,23,27)
• InChIKey: JXAHHOTWLNYCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[(3-cyclopropylimidazol-4-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.493278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2509472
• LogD (pH = 7.4): 0.91905856
• Log P: 1.788805
• 摩尔折射率: 108.6336 cm^3
• 极化性: 41.09206 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.76
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7