N-cyclopropyl-4-methoxy-3-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 415698
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(C(Cc3cnccc3)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(Cc1cccnc1)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H31N3O3/c1-17(14-18-4-3-11-25-16-18)27-12-9-21(10-13-27)30-23-15-19(5-8-22(23)29-2)24(28)26-20-6-7-20/h3-5,8,11,15-17,20-21H,6-7,9-10,12-14H2,1-2H3,(H,26,28)
• InChIKey: VDCGYBDUGXITTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-3-({1-[1-methyl-2-(3-pyridinyl)ethyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.807403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48714834
• LogD (pH = 7.4): 1.2686799
• Log P: 2.4366271
• 摩尔折射率: 117.2513 cm^3
• 极化性: 45.298176 Å^3
• 极化表面积: 63.69 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: 1.89
• LOG S: -3.83
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7