N-(2-hydroxyethyl)-N-(propan-2-yl)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 315018
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C(=O)(c1c(OC2CCN(Cc3ncccc3)CC2)cccc1)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1)C(C)C
• InChI: InChI=1S/C23H31N3O3/c1-18(2)26(15-16-27)23(28)21-8-3-4-9-22(21)29-20-10-13-25(14-11-20)17-19-7-5-6-12-24-19/h3-9,12,18,20,27H,10-11,13-17H2,1-2H3
• InChIKey: XPMSMCOSBRCUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(propan-2-yl)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-isopropyl-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2-hydroxyethyl)-N-isopropyl-2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.573083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2037835
• LogD (pH = 7.4): 1.6344056
• Log P: 1.8119266
• 摩尔折射率: 114.2373 cm^3
• 极化性: 44.204277 Å^3
• 极化表面积: 65.9 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: 1.72
• LOG S: -2.9
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7