1-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)piperidin-3-amine

• ChemBase编号: 360823
• 分子式: C19H24FN3
• 平均质量: 313.4123632
• 单一同位素质量: 313.195426
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C19H24FN3/c1-22(14-17-8-4-5-11-21-17)18-9-6-12-23(15-18)13-16-7-2-3-10-19(16)20/h2-5,7-8,10-11,18H,6,9,12-15H2,1H3
• InChIKey: YOAIPFQAIMMPBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-(2-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34484437
• LogD (pH = 7.4): 2.155954
• Log P: 3.129826
• 摩尔折射率: 91.9809 cm^3
• 极化性: 35.730263 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -1.69
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5