1,7-dimethyl-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 860541
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H26N4O/c1-16-5-3-6-18-15-19(23(2)20(16)18)21(26)24-12-7-17(8-13-24)9-14-25-11-4-10-22-25/h3-6,10-11,15,17H,7-9,12-14H2,1-2H3
• InChIKey: VDUKPCGTPZZGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 1,7-dimethyl-2-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}indole
• 别名: 1,7-dimethyl-2-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0919206
• LogD (pH = 7.4): 3.0920553
• Log P: 3.092057
• 摩尔折射率: 115.7521 cm^3
• 极化性: 40.39214 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 1.75
• LOG S: -3.25
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4