N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 315396
• 分子式: C23H37N3O4
• 平均质量: 419.55758
• 单一同位素质量: 419.27840668
• SMILES: N1(C(CO)CCCC1)CCCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C
• InChI: InChI=1S/C23H37N3O4/c1-25-14-9-20(10-15-25)30-21-8-7-18(16-22(21)29-2)23(28)24-11-5-13-26-12-4-3-6-19(26)17-27/h7-8,16,19-20,27H,3-6,9-15,17H2,1-2H3,(H,24,28)
• InChIKey: SWMZQLUIEFDOGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.0576612
• 摩尔折射率: 119.3996 cm^3
• 极化性: 46.19711 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.561236
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.986499
• LogD (pH = 7.4): -1.6459662

Provided by Chembridge

• Log P: 1.86
• LOG S: -2.8
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2