5-chloro-3-methyl-2-[4-(2-phenylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 584519
• 分子式: C25H23ClN4O
• 平均质量: 430.92932
• 单一同位素质量: 430.15603906
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(c2nc(ncc2)c2ccccc2)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C25H23ClN4O/c1-16-20-15-19(26)7-8-22(20)28-23(16)25(31)30-13-10-17(11-14-30)21-9-12-27-24(29-21)18-5-3-2-4-6-18/h2-9,12,15,17,28H,10-11,13-14H2,1H3
• InChIKey: LTJDADGSXNJSNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-2-[4-(2-phenylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-chloro-3-methyl-2-[4-(2-phenylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-indole
• 别名: 5-chloro-3-methyl-2-{[4-(2-phenyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.404076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1244593
• LogD (pH = 7.4): 5.124502
• Log P: 5.124503
• 摩尔折射率: 134.2029 cm^3
• 极化性: 48.571888 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -7.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3