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

• ChemBase编号: 770092
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: C(=O)(N(CC1CN(CCC1)C)C)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CC1CCCN(C1)C)C
• InChI: InChI=1S/C23H35N3O4/c1-24-12-4-5-18(15-24)16-25(2)23(28)19-6-8-20(9-7-19)30-21-10-13-26(14-11-21)22(27)17-29-3/h6-9,18,21H,4-5,10-17H2,1-3H3
• InChIKey: DSRCLEFYJMJEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• 别名: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-methyl-N-[(1-methyl-3-piperidinyl)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): -2.433508
• LogD (pH = 7.4): -0.80225015
• Log P: 0.7221095
• 摩尔折射率: 117.739 cm^3
• 极化性: 45.280243 Å^3
• 极化表面积: 62.32 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: 0.32
• LOG S: -1.19
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6