1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 819255
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C23H27N5O3/c1-26-9-7-24-23(26)22(29)17-4-3-8-28(14-17)15-18-13-27(2)25-21(18)16-5-6-19-20(12-16)31-11-10-30-19/h5-7,9,12-13,17H,3-4,8,10-11,14-15H2,1-2H3
• InChIKey: MZOVYAIGCNLKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.79433
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10834247
• LogD (pH = 7.4): 1.6604412
• Log P: 2.354719
• 摩尔折射率: 128.5994 cm^3
• 极化性: 46.067562 Å^3
• 极化表面积: 74.41 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: 8
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.13
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 5