3-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]pyridin-2-amine

• ChemBase编号: 370017
• 分子式: C19H25FN4
• 平均质量: 328.4270032
• 单一同位素质量: 328.20632504
• SMILES: c1(c(nccc1)N)CN(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1cccnc1N
• InChI: InChI=1S/C19H25FN4/c1-23(12-16-7-4-10-22-19(16)21)17-8-5-11-24(14-17)13-15-6-2-3-9-18(15)20/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3,(H2,21,22)
• InChIKey: GFGQRFXOZWHKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]pyridin-2-amine
• IUPAC传统名: 3-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]pyridin-2-amine
• 别名: 3-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3539272
• LogD (pH = 7.4): 1.5147045
• Log P: 2.813886
• 摩尔折射率: 97.517 cm^3
• 极化性: 36.864624 Å^3
• 极化表面积: 45.39 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: 1
• Log P: 2.44
• LOG S: -2.67
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 5