5-fluoro-1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1H-indole-2-carboxamide

• ChemBase编号: 733236
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C20H26FN3O2/c1-23-17-5-4-16(21)12-15(17)13-18(23)19(25)22-20(6-2-3-7-20)14-24-8-10-26-11-9-24/h4-5,12-13H,2-3,6-11,14H2,1H3,(H,22,25)
• InChIKey: AYKLBLXIYXOSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]indole-2-carboxamide
• 别名: 5-fluoro-1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.113937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.07336
• LogD (pH = 7.4): 2.3857462
• Log P: 2.511318
• 摩尔折射率: 99.5066 cm^3
• 极化性: 38.959385 Å^3
• 极化表面积: 46.5 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.39
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4