2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

• ChemBase编号: 385309
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCN1C(CO)CCCC1)C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C19H26FN3O2/c1-13-16(15-6-4-7-17(20)19(15)22-13)11-18(25)21-8-10-23-9-3-2-5-14(23)12-24/h4,6-7,14,22,24H,2-3,5,8-12H2,1H3,(H,21,25)
• InChIKey: VRXRUVRCNMCRCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.411196
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9893002
• LogD (pH = 7.4): 0.78355384
• Log P: 1.7074286
• 摩尔折射率: 96.6607 cm^3
• 极化性: 37.98642 Å^3
• 极化表面积: 68.36 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: 3
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.31
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6