2-[4-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 347584
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)COc2ccc(CN(C(c3ccncc3)C)C)cc2)CCCCC1
• Canonical SMILES: CC(c1ccncc1)N(Cc1ccc(cc1)OCC(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H29N3O2/c1-18(20-10-12-23-13-11-20)24(2)16-19-6-8-21(9-7-19)27-17-22(26)25-14-4-3-5-15-25/h6-13,18H,3-5,14-17H2,1-2H3
• InChIKey: UYBASXBZLMTJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethanone
• 别名: N-methyl-N-[4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]-1-pyridin-4-ylethanamine

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1517112
• LogD (pH = 7.4): 1.6129769
• Log P: 2.649106
• 摩尔折射率: 107.7806 cm^3
• 极化性: 41.960926 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.77
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7