N-cyclopropyl-2-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidin-1-yl}acetamide

• ChemBase编号: 364070
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c2c(nc[nH]2)C)n(C2CCN(CC(=O)NC3CC3)CC2)ccn1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C17H24N6O/c1-12-16(20-11-19-12)17-18-6-9-23(17)14-4-7-22(8-5-14)10-15(24)21-13-2-3-13/h6,9,11,13-14H,2-5,7-8,10H2,1H3,(H,19,20)(H,21,24)
• InChIKey: AQCCZDTZXGEPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]piperidin-1-yl}acetamide
• 别名: N-cyclopropyl-2-[4-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.185797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.35923
• LogD (pH = 7.4): -1.1611081
• Log P: -0.5767892
• 摩尔折射率: 101.9007 cm^3
• 极化性: 35.60059 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.34
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5