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

• ChemBase编号: 755259
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: C(=O)(c1cc(OC2CCN(Cc3ccc(cc3)OC)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C25H35N3O3/c1-26(2)16-17-27(3)25(29)21-6-5-7-24(18-21)31-23-12-14-28(15-13-23)19-20-8-10-22(30-4)11-9-20/h5-11,18,23H,12-17,19H2,1-4H3
• InChIKey: XFPLIQWWSSNNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-({1-[(4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-({1-[(4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{[1-(4-methoxybenzyl)-4-piperidinyl]oxy}-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7245693
• LogD (pH = 7.4): 0.8042487
• Log P: 2.7258196
• 摩尔折射率: 125.939 cm^3
• 极化性: 48.530514 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.12
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7