3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 649509
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(c(nccc1)NC)CN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: CNc1ncccc1CN(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C19H24FN3O/c1-21-19-16(4-2-10-22-19)13-23(14-18-5-3-11-24-18)12-15-6-8-17(20)9-7-15/h2,4,6-10,18H,3,5,11-14H2,1H3,(H,21,22)
• InChIKey: MHJQMXJOXMBKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-N-methylpyridin-2-amine
• IUPAC传统名: 3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-N-methylpyridin-2-amine
• 别名: 3-{[(4-fluorobenzyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0677488
• LogD (pH = 7.4): 2.7208247
• Log P: 3.04997
• 摩尔折射率: 96.0348 cm^3
• 极化性: 36.028732 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.58
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7