N-[2-(dimethylamino)ethyl]-3-{[1-(1-ethylpiperidin-3-yl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 714755
• 分子式: C24H40N4O2
• 平均质量: 416.6
• 单一同位素质量: 416.31512654
• SMILES: C(=O)(c1cc(OC2CCN(C3CN(CCC3)CC)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CCN1CCCC(C1)N1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C24H40N4O2/c1-5-27-13-7-9-21(19-27)28-14-11-22(12-15-28)30-23-10-6-8-20(18-23)24(29)26(4)17-16-25(2)3/h6,8,10,18,21-22H,5,7,9,11-17,19H2,1-4H3
• InChIKey: UYFOORLWEJBFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{[1-(1-ethylpiperidin-3-yl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{[1-(1-ethylpiperidin-3-yl)piperidin-4-yl]oxy}-N-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[(1'-ethyl-1,3'-bipiperidin-4-yl)oxy]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.72361
• LogD (pH = 7.4): -1.3525019
• Log P: 2.0000346
• 摩尔折射率: 124.8421 cm^3
• 极化性: 48.27113 Å^3
• 极化表面积: 39.26 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: 0
• Log P: 2.06
• LOG S: -1.13
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6