N-[3-(3-ethylphenoxy)propyl]-N-methyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 401560
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(N2CCC(C(=O)N(CCCOc3cc(ccc3)CC)C)CC2)ncccn1
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)C1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-18-7-4-8-20(17-18)28-16-6-13-25(2)21(27)19-9-14-26(15-10-19)22-23-11-5-12-24-22/h4-5,7-8,11-12,17,19H,3,6,9-10,13-16H2,1-2H3
• InChIKey: OMSXGNJUBDRSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1-pyrimidin-2-ylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2098339
• LogD (pH = 7.4): 3.2120564
• Log P: 3.212085
• 摩尔折射率: 112.1542 cm^3
• 极化性: 42.449936 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8