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

• ChemBase编号: 642331
• 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(c2n(ccn2)C)CC1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H26N4/c1-14-15(2)22-19-17(5-4-6-18(14)19)13-24-10-7-16(8-11-24)20-21-9-12-23(20)3/h4-6,9,12,16,22H,7-8,10-11,13H2,1-3H3
• InChIKey: OKDJSYJIYSZTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-{[4-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-1H-indole
• 别名: 2,3-dimethyl-7-{[4-(1-methyl-1H-imidazol-2-yl)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): -0.81984645
• LogD (pH = 7.4): 1.2683305
• Log P: 3.2243602
• 摩尔折射率: 99.9665 cm^3
• 极化性: 39.051815 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.88
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3