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

• ChemBase编号: 403654
• 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(Cc3ncccc3)C)C)cc2)CCCC1
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C22H29N3O2/c1-18(15-20-7-3-4-12-23-20)24(2)16-19-8-10-21(11-9-19)27-17-22(26)25-13-5-6-14-25/h3-4,7-12,18H,5-6,13-17H2,1-2H3
• InChIKey: VKUNRFUIOMVEIG-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.76591843
• LogD (pH = 7.4): 0.7395995
• Log P: 2.523022
• 摩尔折射率: 107.3568 cm^3
• 极化性: 41.887207 Å^3
• 极化表面积: 45.67 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: 2.23
• LOG S: -2.48
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8