N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 661544
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C28H33N3O2/c1-22-20-29-16-12-25(22)21-30(2)28(32)24-8-10-26(11-9-24)33-27-14-18-31(19-15-27)17-13-23-6-4-3-5-7-23/h3-12,16,20,27H,13-15,17-19,21H2,1-2H3
• InChIKey: GTWVSUHVNLTOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.784502
• LogD (pH = 7.4): 2.7146595
• Log P: 4.1737294
• 摩尔折射率: 133.7086 cm^3
• 极化性: 51.200954 Å^3
• 极化表面积: 45.67 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: 3.95
• LOG S: -4.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8