1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 561058
• 分子式: C23H37N3O4
• 平均质量: 419.55758
• 单一同位素质量: 419.27840668
• SMILES: N1(C(=O)CCN2OCCCC2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CCN2CCCCO2)C)ccc1OC
• InChI: InChI=1S/C23H37N3O4/c1-24(14-10-19-8-9-21(28-2)22(17-19)29-3)20-7-6-12-25(18-20)23(27)11-15-26-13-4-5-16-30-26/h8-9,17,20H,4-7,10-16,18H2,1-3H3
• InChIKey: IYCZMDLABLHGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4022989
• LogD (pH = 7.4): 0.23510365
• Log P: 1.7464384
• 摩尔折射率: 118.4052 cm^3
• 极化性: 46.409046 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -0.83
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7