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

• ChemBase编号: 523123
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C(=O)(N(CC1OCCC1)CC)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C25H33N3O3/c1-2-28(19-24-7-5-17-30-24)25(29)20-8-10-22(11-9-20)31-23-12-15-27(16-13-23)18-21-6-3-4-14-26-21/h3-4,6,8-11,14,23-24H,2,5,7,12-13,15-19H2,1H3
• InChIKey: XHHVFPIFKNSBSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxolan-2-ylmethyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-ethyl-N-(oxolan-2-ylmethyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-ethyl-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8423672
• LogD (pH = 7.4): 2.3070867
• Log P: 2.5040426
• 摩尔折射率: 121.7809 cm^3
• 极化性: 47.2291 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 2.58
• LOG S: -3.58
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7