N,N-diethyl-2-{4-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 364296
• 分子式: C21H28FN5O3
• 平均质量: 417.4771232
• 单一同位素质量: 417.217618
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCC(C1)COc1cccc(c1)F)CC
• InChI: InChI=1S/C21H28FN5O3/c1-3-25(4-2)20(28)14-27-13-19(23-24-27)21(29)26-10-6-7-16(12-26)15-30-18-9-5-8-17(22)11-18/h5,8-9,11,13,16H,3-4,6-7,10,12,14-15H2,1-2H3
• InChIKey: SYSCXWUHOGZJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{4-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{4-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• 别名: N,N-diethyl-2-[4-({3-[(3-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-1H-1,2,3-triazol-1-yl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.96
• LOG S: -4.0
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 121.9354 cm^3
• 极化性: 41.700336 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.833152
• LogD (pH = 7.4): 1.8331522
• Log P: 1.8331522