1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 329891
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H25N3O2/c1-22-11-8-21-19(22)14-6-9-23(10-7-14)20(24)17-12-15-4-3-5-16(15)13-18(17)25-2/h8,11-14H,3-7,9-10H2,1-2H3
• InChIKey: BYKACHQFFWGQTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9233352
• LogD (pH = 7.4): 2.586592
• Log P: 2.6192255
• 摩尔折射率: 98.3626 cm^3
• 极化性: 36.96728 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3