6-chloro-1-methyl-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 404164
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H19ClN4O2/c1-23-16-12-14(20)4-3-13(16)11-17(23)18(25)24-9-5-15(6-10-24)26-19-21-7-2-8-22-19/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3
• InChIKey: RWMSYTTZHKYKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-1-methyl-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 6-chloro-1-methyl-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]indole
• 别名: 6-chloro-1-methyl-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5251987
• LogD (pH = 7.4): 2.525209
• Log P: 2.525209
• 摩尔折射率: 100.1898 cm^3
• 极化性: 38.97153 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.17
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3