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

• ChemBase编号: 671535
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O/c1-21-18-13-16(6-9-22-18)19(24)23-10-7-15(8-11-23)12-14-2-4-17(20)5-3-14/h2-6,9,13,15H,7-8,10-12H2,1H3,(H,21,22)
• InChIKey: XNORZUSIIGCJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• 别名: 4-{[4-(4-fluorobenzyl)-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): 2.8900018
• LogD (pH = 7.4): 2.9780061
• Log P: 2.9792612
• 摩尔折射率: 94.8832 cm^3
• 极化性: 34.740643 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.07
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4