N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 679258
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: C(=O)(c1nonc1)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1nonc1)CC1CCCO1
• InChI: InChI=1S/C21H27FN4O3/c22-19-6-2-1-4-17(19)14-25-9-7-16(8-10-25)13-26(15-18-5-3-11-28-18)21(27)20-12-23-29-24-20/h1-2,4,6,12,16,18H,3,5,7-11,13-15H2
• InChIKey: NFFZSVADNLGBQE-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)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47065082
• LogD (pH = 7.4): 1.2959337
• Log P: 2.0191047
• 摩尔折射率: 108.2812 cm^3
• 极化性: 40.470074 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.81
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7