3,4-dimethoxy-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase编号: 657202
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(N(C1CN(CCc2ccccc2)CCC1)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C23H30N2O3/c1-24(23(26)19-11-12-21(27-2)22(16-19)28-3)20-10-7-14-25(17-20)15-13-18-8-5-4-6-9-18/h4-6,8-9,11-12,16,20H,7,10,13-15,17H2,1-3H3
• InChIKey: LOYJGYOKAXSGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC传统名: 3,4-dimethoxy-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• 别名: 3,4-dimethoxy-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5780252
• LogD (pH = 7.4): 2.329302
• Log P: 3.4532392
• 摩尔折射率: 112.4541 cm^3
• 极化性: 43.245293 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5