2-(4-methylphenoxymethyl)-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 681289
• 分子式: C30H29N5O2
• 平均质量: 491.58356
• 单一同位素质量: 491.23212519
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)c2ccc(n3nccc3)cc2)CC1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(cc1)n1cccn1)cccc2
• InChI: InChI=1S/C30H29N5O2/c1-22-7-13-26(14-8-22)37-21-29-32-27-5-2-3-6-28(27)35(29)25-15-19-33(20-16-25)30(36)23-9-11-24(12-10-23)34-18-4-17-31-34/h2-14,17-18,25H,15-16,19-21H2,1H3
• InChIKey: VLGKNAMFANJOCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxymethyl)-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-(4-methylphenoxymethyl)-1-{1-[4-(pyrazol-1-yl)benzoyl]piperidin-4-yl}-1,3-benzodiazole
• 别名: 2-[(4-methylphenoxy)methyl]-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.784671
• LogD (pH = 7.4): 4.829656
• Log P: 4.830263
• 摩尔折射率: 144.0637 cm^3
• 极化性: 56.533623 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.77
• LOG S: -8.16
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6