5-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 533306
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(ncc(CN2CCC(Cc3c(F)cccc3)CC2)cn1)NCC1OCCC1
• Canonical SMILES: Fc1ccccc1CC1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C22H29FN4O/c23-21-6-2-1-4-19(21)12-17-7-9-27(10-8-17)16-18-13-24-22(25-14-18)26-15-20-5-3-11-28-20/h1-2,4,6,13-14,17,20H,3,5,7-12,15-16H2,(H,24,25,26)
• InChIKey: BTIISXWKHRDVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[4-(2-fluorobenzyl)-1-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.629159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9339704
• LogD (pH = 7.4): 2.700166
• Log P: 3.4197452
• 摩尔折射率: 111.2625 cm^3
• 极化性: 41.70736 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.39
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7