2-amino-1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 417260
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)C(N)(C)C)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,18)16(20)19-10-4-5-13(11-19)12-22-15-8-6-14(21-3)7-9-15/h6-9,13H,4-5,10-12,18H2,1-3H3
• InChIKey: XITAPRKCRUDIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: (2-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-1,1-dimethyl-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2893847
• LogD (pH = 7.4): 0.23806804
• Log P: 1.4911615
• 摩尔折射率: 85.9928 cm^3
• 极化性: 33.943165 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5