(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 607571
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C23H29N5O3/c1-26-10-7-24-23(26)22(29)16-5-8-28(9-6-16)15-18-14-27(2)25-21(18)17-3-4-19-20(13-17)31-12-11-30-19/h3-4,7,10,13-14,16,22,29H,5-6,8-9,11-12,15H2,1-2H3
• InChIKey: SMNPHYFNAFAMCL-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}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: (1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3141259
• LogD (pH = 7.4): 0.70225424
• Log P: 1.782173
• 摩尔折射率: 129.3044 cm^3
• 极化性: 46.62021 Å^3
• 极化表面积: 77.57 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: 1
• Log P: 1.06
• LOG S: -4.27
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5