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

• ChemBase编号: 380290
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(C(Cc3ncccc3C)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(Cc1ncccc1C)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H33N3O3/c1-17-5-4-12-26-22(17)15-18(2)28-13-10-21(11-14-28)31-24-16-19(6-9-23(24)30-3)25(29)27-20-7-8-20/h4-6,9,12,16,18,20-21H,7-8,10-11,13-15H2,1-3H3,(H,27,29)
• InChIKey: GPWRSBWFDTYYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-({1-[1-(3-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-({1-[1-(3-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-3-({1-[1-methyl-2-(3-methyl-2-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): 0.07497802
• LogD (pH = 7.4): 1.836628
• Log P: 2.979872
• 摩尔折射率: 121.7147 cm^3
• 极化性: 47.063396 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: 2.34
• LOG S: -4.62
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7