3-[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 587157
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)C)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C26H30FN3O2/c1-17-18(2)29-25-21(17)9-5-10-22(25)26(32)30-14-6-7-19(16-30)12-13-24(31)28-15-20-8-3-4-11-23(20)27/h3-5,8-11,19,29H,6-7,12-16H2,1-2H3,(H,28,31)
• InChIKey: WFZYVYKJUVXRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.855752
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.151126
• LogD (pH = 7.4): 4.151126
• Log P: 4.151126
• 摩尔折射率: 125.2361 cm^3
• 极化性: 48.1859 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.96
• LOG S: -7.46
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6