5-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine

• ChemBase编号: 346048
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCC(CC1)COc1cc2c(cc1)CCC2)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H27N3O2/c1-2-21-23-13-19(14-24-21)22(26)25-10-8-16(9-11-25)15-27-20-7-6-17-4-3-5-18(17)12-20/h6-7,12-14,16H,2-5,8-11,15H2,1H3
• InChIKey: QYIYHAOIAUXLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine
• IUPAC传统名: 5-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine
• 别名: 5-({4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-piperidinyl}carbonyl)-2-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4621692
• LogD (pH = 7.4): 3.462181
• Log P: 3.4621813
• 摩尔折射率: 106.5288 cm^3
• 极化性: 40.21199 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.36
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5