N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 832743
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)c1nccnc1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1cnccn1)CC1CCCO1
• InChI: InChI=1S/C23H29FN4O2/c24-21-6-2-1-4-19(21)16-27-11-7-18(8-12-27)15-28(17-20-5-3-13-30-20)23(29)22-14-25-9-10-26-22/h1-2,4,6,9-10,14,18,20H,3,5,7-8,11-13,15-17H2
• InChIKey: MNXYPGWPSMYDEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49484122
• LogD (pH = 7.4): 1.2717435
• Log P: 1.9949147
• 摩尔折射率: 113.5968 cm^3
• 极化性: 43.498215 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.25
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7