2-{2-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 346808
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C21H26N4O3/c1-28-18-12-16-4-2-3-15(16)11-17(18)21(27)24-8-5-14(6-9-24)20-23-7-10-25(20)13-19(22)26/h7,10-12,14H,2-6,8-9,13H2,1H3,(H2,22,26)
• InChIKey: JOLVRJVFEYQPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.562773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64667183
• LogD (pH = 7.4): 1.2641464
• Log P: 1.2902662
• 摩尔折射率: 106.2694 cm^3
• 极化性: 40.11962 Å^3
• 极化表面积: 90.45 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: 1
• Log P: 0.66
• LOG S: -2.55
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5