3-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 425658
• 分子式: C17H21F2N5O2
• 平均质量: 365.3777464
• 单一同位素质量: 365.16633138
• SMILES: c1(nc(no1)CN1CC(Nc2cc(c(cc2)F)F)CCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1onc(n1)CN1CCCC(C1)Nc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H21F2N5O2/c1-23(2)17(25)16-21-15(22-26-16)10-24-7-3-4-12(9-24)20-11-5-6-13(18)14(19)8-11/h5-6,8,12,20H,3-4,7,9-10H2,1-2H3
• InChIKey: BJEUQKVEOMXNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.62
• 极化表面积: 74.5 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6502955
• LogD (pH = 7.4): 1.9156117
• Log P: 1.9203002
• 摩尔折射率: 95.0033 cm^3
• 极化性: 34.057007 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5