5-methoxy-3-methyl-2-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 587764
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(Cn2nccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H26N4O/c1-15-18-12-17(25-2)4-5-19(18)22-20(15)14-23-10-6-16(7-11-23)13-24-9-3-8-21-24/h3-5,8-9,12,16,22H,6-7,10-11,13-14H2,1-2H3
• InChIKey: OYXTYSGQNDRLHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-{[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole
• 别名: 5-methoxy-3-methyl-2-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 17.042744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10502188
• LogD (pH = 7.4): 1.5675908
• Log P: 2.987499
• 摩尔折射率: 112.3115 cm^3
• 极化性: 39.84817 Å^3
• 极化表面积: 46.08 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.03
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 5