2-(benzyloxy)-1-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 593280
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(=O)COCc2ccccc2)CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)COCc1ccccc1)C)C
• InChI: InChI=1S/C19H31N3O2/c1-20(2)12-13-21(3)18-10-7-11-22(14-18)19(23)16-24-15-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-16H2,1-3H3
• InChIKey: CMFVFJJHFKFCPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)ethanone
• 别名: N-{1-[(benzyloxy)acetyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 19.793497
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0667
• LogD (pH = 7.4): -0.4375979
• Log P: 1.470269
• 摩尔折射率: 98.5747 cm^3
• 极化性: 38.49338 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.54
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8