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

• ChemBase编号: 390676
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N(Cc1c(cncc1)C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C23H29N3O4/c1-17-14-24-11-8-18(17)15-25(2)23(28)20-6-4-5-7-21(20)30-19-9-12-26(13-10-19)22(27)16-29-3/h4-8,11,14,19H,9-10,12-13,15-16H2,1-3H3
• InChIKey: FASKDSNPNVCKCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93777376
• LogD (pH = 7.4): 1.2080116
• Log P: 1.2133679
• 摩尔折射率: 115.0656 cm^3
• 极化性: 43.895092 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.12
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6