N-tert-butyl-5-chloro-2-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 429124
• 分子式: C24H32ClN3O2
• 平均质量: 429.98278
• 单一同位素质量: 429.21830496
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(C(Cc3cnccc3)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(C)(C)C)OC1CCN(CC1)C(Cc1cccnc1)C
• InChI: InChI=1S/C24H32ClN3O2/c1-17(14-18-6-5-11-26-16-18)28-12-9-20(10-13-28)30-22-8-7-19(25)15-21(22)23(29)27-24(2,3)4/h5-8,11,15-17,20H,9-10,12-14H2,1-4H3,(H,27,29)
• InChIKey: CJDBVGQVHBUBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-5-chloro-2-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-tert-butyl-5-chloro-2-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: N-(tert-butyl)-5-chloro-2-({1-[1-methyl-2-(3-pyridinyl)ethyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 13.9366455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83487254
• LogD (pH = 7.4): 2.583221
• Log P: 3.7867384
• 摩尔折射率: 122.1873 cm^3
• 极化性: 47.210804 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: 4.05
• LOG S: -5.06
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7