1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 346922
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)C2CN(Cc3cc4c(OC(C4)(C)C)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-21(2)12-17-11-15(6-7-18(17)26-21)13-24-9-4-5-16(14-24)19(25)20-22-8-10-23(20)3/h6-8,10-11,16H,4-5,9,12-14H2,1-3H3
• InChIKey: SRLNJGNGABDLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.794359
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6285496
• LogD (pH = 7.4): 2.3757112
• Log P: 2.9600196
• 摩尔折射率: 102.8042 cm^3
• 极化性: 39.47963 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.11
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4