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

• ChemBase编号: 568581
• 分子式: C23H30ClN3O3
• 平均质量: 431.9556
• 单一同位素质量: 431.19756952
• SMILES: N1(C(Cc2ncccc2)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(Cc1ccccn1)C
• InChI: InChI=1S/C23H30ClN3O3/c1-17(15-19-5-3-4-10-25-19)27-12-8-20(9-13-27)30-22-7-6-18(16-21(22)24)23(28)26-11-14-29-2/h3-7,10,16-17,20H,8-9,11-15H2,1-2H3,(H,26,28)
• InChIKey: NBABHWNZYWOCJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14165428
• LogD (pH = 7.4): 1.6183308
• Log P: 2.7156265
• 摩尔折射率: 118.8474 cm^3
• 极化性: 46.09699 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.49
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8