N-(cyclopropylmethyl)-5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 453497
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)NCC2CC2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCC1CC1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O2/c1-17-2-5-22(21(14-17)23(27)25-15-18-3-4-18)28-20-8-12-26(13-9-20)16-19-6-10-24-11-7-19/h2,5-7,10-11,14,18,20H,3-4,8-9,12-13,15-16H2,1H3,(H,25,27)
• InChIKey: QMPJHHNKUIWMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(cyclopropylmethyl)-5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.194899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27412233
• LogD (pH = 7.4): 2.0366852
• Log P: 2.7174964
• 摩尔折射率: 111.3863 cm^3
• 极化性: 42.779697 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.67
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7