4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 771070
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O/c1-22-19-13-17(10-11-23-19)20(25)24-12-2-3-16(14-24)5-4-15-6-8-18(21)9-7-15/h6-11,13,16H,2-5,12,14H2,1H3,(H,22,23)
• InChIKey: NURFPKXGUIJGHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• 别名: 4-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4126103
• LogD (pH = 7.4): 3.5005298
• Log P: 3.5017836
• 摩尔折射率: 99.4072 cm^3
• 极化性: 36.57918 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.58
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5