2,3-dimethyl-7-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 570799
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCC(Cn2nccc2)CC1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H26N4/c1-15-16(2)22-20-18(5-3-6-19(15)20)14-23-11-7-17(8-12-23)13-24-10-4-9-21-24/h3-6,9-10,17,22H,7-8,11-14H2,1-2H3
• InChIKey: CVVWFRQBXVNERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-{[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole
• 别名: 2,3-dimethyl-7-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 17.269558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.06646559
• LogD (pH = 7.4): 1.4249562
• Log P: 3.4247305
• 摩尔折射率: 111.1205 cm^3
• 极化性: 39.127483 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.37
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4