3-methoxy-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 560346
• 分子式: C23H37N3O4
• 平均质量: 419.55758
• 单一同位素质量: 419.27840668
• SMILES: C(=O)(N(CC1CN(CC1)CCOC)C)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COCCN1CCC(C1)CN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C)C
• InChI: InChI=1S/C23H37N3O4/c1-24-10-8-20(9-11-24)30-21-6-5-19(15-22(21)29-4)23(27)25(2)16-18-7-12-26(17-18)13-14-28-3/h5-6,15,18,20H,7-14,16-17H2,1-4H3
• InChIKey: RHCLMEDSNHHONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-methoxy-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: 3-methoxy-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-N-methyl-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.976808
• LogD (pH = 7.4): -1.5948111
• Log P: 1.0201212
• 摩尔折射率: 119.9201 cm^3
• 极化性: 46.26896 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -0.96
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7