3-{[2-(4-methoxyphenyl)ethyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 458048
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCNCCc2ccc(cc2)OC)CC(CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCNCCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C18H28N2O2/c1-15-4-3-13-20(14-15)18(21)10-12-19-11-9-16-5-7-17(22-2)8-6-16/h5-8,15,19H,3-4,9-14H2,1-2H3
• InChIKey: BTEZLRLQACBABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-methoxyphenyl)ethyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[2-(4-methoxyphenyl)ethyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9350802
• LogD (pH = 7.4): 0.18307371
• Log P: 2.233329
• 摩尔折射率: 89.5374 cm^3
• 极化性: 35.03333 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7