3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N,N-bis(prop-2-en-1-yl)benzamide

• ChemBase编号: 316691
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C(=O)(c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C)CC=C
• InChI: InChI=1S/C24H35N3O2/c1-4-13-27(14-5-2)24(28)20-7-6-8-23(19-20)29-22-11-17-26(18-12-22)21-9-15-25(3)16-10-21/h4-8,19,21-22H,1-2,9-18H2,3H3
• InChIKey: KXPVAXQLOKPVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N,N-bis(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N,N-bis(prop-2-en-1-yl)benzamide
• 别名: N,N-diallyl-3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3496258
• LogD (pH = 7.4): 0.21283135
• Log P: 2.629679
• 摩尔折射率: 120.6206 cm^3
• 极化性: 46.26899 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.57
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8