1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-3-methoxypropan-1-one

• ChemBase编号: 594279
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCOC)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: COCCC(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C18H28N2O2/c1-19(2)14-15-7-9-16(10-8-15)17-6-4-5-12-20(17)18(21)11-13-22-3/h7-10,17H,4-6,11-14H2,1-3H3
• InChIKey: KVSJXKOJBBPMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-3-methoxypropan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-3-methoxypropan-1-one
• 别名: 1-{4-[1-(3-methoxypropanoyl)-2-piperidinyl]phenyl}-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.100999
• LogD (pH = 7.4): 0.52925116
• Log P: 2.055958
• 摩尔折射率: 90.3796 cm^3
• 极化性: 35.12059 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.07
• LOG S: -3.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6