2-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1,8-naphthyridine

• ChemBase编号: 736450
• 分子式: C22H21F2N3O
• 平均质量: 381.4184464
• 单一同位素质量: 381.16526875
• SMILES: N1(C(=O)c2nc3ncccc3cc2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C22H21F2N3O/c23-18-9-7-16(19(24)13-18)6-5-15-3-2-12-27(14-15)22(28)20-10-8-17-4-1-11-25-21(17)26-20/h1,4,7-11,13,15H,2-3,5-6,12,14H2
• InChIKey: CNMBQVBWMNPBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1,8-naphthyridine
• IUPAC传统名: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1,8-naphthyridine
• 别名: 2-({3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1,8-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4457574
• LogD (pH = 7.4): 4.4457593
• Log P: 4.4457593
• 摩尔折射率: 104.2384 cm^3
• 极化性: 39.221004 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 3.16
• LOG S: -4.68
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4