2-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 843997
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)COc2ccc(CN(Cc3c(cncc3)C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-17-13-22-10-9-19(17)15-23(2)14-18-5-7-20(8-6-18)26-16-21(25)24-11-3-4-12-24/h5-10,13H,3-4,11-12,14-16H2,1-2H3
• InChIKey: YIQZSJOTTJMFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethanone
• 别名: N-methyl-1-(3-methylpyridin-4-yl)-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.358881
• LogD (pH = 7.4): 1.4181461
• Log P: 2.3013837
• 摩尔折射率: 103.802 cm^3
• 极化性: 40.040363 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: 2.11
• LOG S: -2.28
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7