N,5-dimethyl-N-(oxolan-3-yl)-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 607607
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(C(=O)N(C2CCOC2)C)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N(C1COCC1)C)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O3/c1-18-3-4-23(22(15-18)24(28)26(2)20-9-14-29-17-20)30-21-7-12-27(13-8-21)16-19-5-10-25-11-6-19/h3-6,10-11,15,20-21H,7-9,12-14,16-17H2,1-2H3
• InChIKey: IYHOGJSHJYDNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(oxolan-3-yl)-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N,5-dimethyl-N-(oxolan-3-yl)-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N,5-dimethyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}-N-(tetrahydro-3-furanyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38071334
• LogD (pH = 7.4): 1.3817395
• Log P: 2.0618215
• 摩尔折射率: 117.9511 cm^3
• 极化性: 45.311436 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.58
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6