4-methoxy-N-[2-methyl-2-(morpholin-4-yl)propyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 441629
• 分子式: C24H39N3O4
• 平均质量: 433.58416
• 单一同位素质量: 433.29405674
• SMILES: N1(CCC(Oc2cc(C(=O)NCC(N3CCOCC3)(C)C)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C24H39N3O4/c1-18(2)26-10-8-20(9-11-26)31-22-16-19(6-7-21(22)29-5)23(28)25-17-24(3,4)27-12-14-30-15-13-27/h6-7,16,18,20H,8-15,17H2,1-5H3,(H,25,28)
• InChIKey: HXMLKLNKBDTMQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.68518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2484543
• LogD (pH = 7.4): 0.4094438
• Log P: 2.0297046
• 摩尔折射率: 123.7286 cm^3
• 极化性: 48.10921 Å^3
• 极化表面积: 63.27 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.46
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6