4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 560667
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: N1(C2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C25H40N4O3/c1-31-20-21-3-2-11-29(19-21)24-8-12-28(13-9-24)23-6-4-22(5-7-23)25(30)26-10-14-27-15-17-32-18-16-27/h4-7,21,24H,2-3,8-20H2,1H3,(H,26,30)
• InChIKey: WNBXGWLGSPFFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-[3-(methoxymethyl)-1,4'-bipiperidin-1'-yl]-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7059894
• LogD (pH = 7.4): -1.139217
• Log P: 1.4458998
• 摩尔折射率: 130.2011 cm^3
• 极化性: 49.69837 Å^3
• 极化表面积: 57.28 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: 1.72
• LOG S: -3.4
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 7