1-(4-{[2-(2-methoxynaphthalen-1-yl)ethyl]amino}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 331304
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)C(C)C)CCC(CC1)NCCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CCNC1CCN(CC1)C(=O)C(C)C)cccc2
• InChI: InChI=1S/C22H30N2O2/c1-16(2)22(25)24-14-11-18(12-15-24)23-13-10-20-19-7-5-4-6-17(19)8-9-21(20)26-3/h4-9,16,18,23H,10-15H2,1-3H3
• InChIKey: GWBVRWVOLOXFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(2-methoxynaphthalen-1-yl)ethyl]amino}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[2-(2-methoxynaphthalen-1-yl)ethyl]amino}piperidin-1-yl)-2-methylpropan-1-one
• 别名: 1-isobutyryl-N-[2-(2-methoxy-1-naphthyl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07642423
• LogD (pH = 7.4): 0.5131372
• Log P: 3.149284
• 摩尔折射率: 105.8981 cm^3
• 极化性: 42.579834 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6