3-methoxy-N-{3-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 586588
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CCNC(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H26N4O3/c1-23-13-10-21-19(23)15-7-11-24(12-8-15)18(25)6-9-22-20(26)16-4-3-5-17(14-16)27-2/h3-5,10,13-15H,6-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: PIJZNTOBMVCAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{3-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 3-methoxy-N-{3-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}benzamide
• 别名: 3-methoxy-N-{3-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.603553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04737907
• LogD (pH = 7.4): 0.7106359
• Log P: 0.74326944
• 摩尔折射率: 102.9843 cm^3
• 极化性: 39.078312 Å^3
• 极化表面积: 76.46 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: 0.46
• LOG S: -2.29
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6