2-methyl-1-(4-{[(1-phenoxypropan-2-yl)amino]methyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 780012
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)C(C)C)CCC(CNC(COc2ccccc2)C)CC1
• Canonical SMILES: CC(COc1ccccc1)NCC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C19H30N2O2/c1-15(2)19(22)21-11-9-17(10-12-21)13-20-16(3)14-23-18-7-5-4-6-8-18/h4-8,15-17,20H,9-14H2,1-3H3
• InChIKey: UZFNFGCNGVWTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(4-{[(1-phenoxypropan-2-yl)amino]methyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-(4-{[(1-phenoxypropan-2-yl)amino]methyl}piperidin-1-yl)propan-1-one
• 别名: N-[(1-isobutyrylpiperidin-4-yl)methyl]-1-phenoxypropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37223485
• LogD (pH = 7.4): 0.5600187
• Log P: 2.8255694
• 摩尔折射率: 93.4061 cm^3
• 极化性: 36.957443 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: 1.99
• LOG S: -3.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7