N-methyl-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(oxan-4-yl)benzamide

• ChemBase编号: 469709
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: C(=O)(N(C1CCOCC1)C)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C24H37N3O3/c1-25-12-6-21(7-13-25)27-14-8-22(9-15-27)30-23-5-3-4-19(18-23)24(28)26(2)20-10-16-29-17-11-20/h3-5,18,20-22H,6-17H2,1-2H3
• InChIKey: HDTKPLHCWDOAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(oxan-4-yl)benzamide
• IUPAC传统名: N-methyl-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(oxan-4-yl)benzamide
• 别名: N-methyl-3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8510625
• LogD (pH = 7.4): -1.2887644
• Log P: 1.1283653
• 摩尔折射率: 120.7707 cm^3
• 极化性: 46.700867 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.72
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5