4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 849943
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(CCC(Oc2cc(C(=O)NCCC3N(CCC3)C)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C23H37N3O3/c1-17(2)26-14-10-20(11-15-26)29-22-16-18(7-8-21(22)28-4)23(27)24-12-9-19-6-5-13-25(19)3/h7-8,16-17,19-20H,5-6,9-15H2,1-4H3,(H,24,27)
• InChIKey: IQTQOXLMVGFHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• 别名: 3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.709706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.434099
• LogD (pH = 7.4): -1.4087833
• Log P: 2.0765777
• 摩尔折射率: 117.6737 cm^3
• 极化性: 45.5729 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.04
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6