5-fluoro-2-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 595575
• 分子式: C19H23FN4
• 平均质量: 326.4111232
• 单一同位素质量: 326.19067498
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCC(Cn2cncc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C19H23FN4/c1-22-18(11-16-10-17(20)2-3-19(16)22)13-23-7-4-15(5-8-23)12-24-9-6-21-14-24/h2-3,6,9-11,14-15H,4-5,7-8,12-13H2,1H3
• InChIKey: XECYTKZAKKDXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 5-fluoro-2-{[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1-methylindole
• 别名: 5-fluoro-2-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7564859
• LogD (pH = 7.4): 1.2983594
• Log P: 2.675473
• 摩尔折射率: 94.8683 cm^3
• 极化性: 36.95898 Å^3
• 极化表面积: 25.99 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: 2.55
• LOG S: -2.75
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 4