N-(2-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 337697
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C19H26FN3O/c1-14(24)21-9-8-17-5-3-4-10-23(17)13-18-12-15-11-16(20)6-7-19(15)22(18)2/h6-7,11-12,17H,3-5,8-10,13H2,1-2H3,(H,21,24)
• InChIKey: AIQMGPWVZLMJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(5-fluoro-1-methylindol-2-yl)methyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-(2-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.5
• 极化表面积: 37.27 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.979338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7611466
• LogD (pH = 7.4): 0.93185776
• Log P: 2.2917395
• 摩尔折射率: 94.749 cm^3
• 极化性: 37.359276 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5