N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 506247
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)onc(c1)C
• Canonical SMILES: CN(CCN(C(=O)c1onc(c1)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H31FN4O2/c1-17-13-21(29-24-17)22(28)27(12-11-25(2)3)15-18-7-6-10-26(14-18)16-19-8-4-5-9-20(19)23/h4-5,8-9,13,18H,6-7,10-12,14-16H2,1-3H3
• InChIKey: IYMWGVUPDXMJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-methyl-1,2-oxazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-3-methylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1430104
• LogD (pH = 7.4): 0.36587846
• Log P: 2.101938
• 摩尔折射率: 113.8592 cm^3
• 极化性: 42.7563 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -3.0
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 8