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

• ChemBase编号: 751860
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C(=O)(c1cc(OC2CCN(Cc3c(O)cccc3)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccccc1O)C)C
• InChI: InChI=1S/C24H33N3O3/c1-25(2)15-16-26(3)24(29)19-8-6-9-22(17-19)30-21-11-13-27(14-12-21)18-20-7-4-5-10-23(20)28/h4-10,17,21,28H,11-16,18H2,1-3H3
• InChIKey: NBGZLYPIZUATHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.037535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4174244
• LogD (pH = 7.4): -0.06385265
• Log P: 1.6405698
• 摩尔折射率: 121.4567 cm^3
• 极化性: 46.61496 Å^3
• 极化表面积: 56.25 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: 2.63
• LOG S: -2.93
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7