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

• ChemBase编号: 398782
• 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(Cc3nccc(c3)C)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(Cc1nccc(c1)C)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H33N3O3/c1-17-8-11-26-21(14-17)15-18(2)28-12-9-22(10-13-28)31-24-16-19(4-7-23(24)30-3)25(29)27-20-5-6-20/h4,7-8,11,14,16,18,20,22H,5-6,9-10,12-13,15H2,1-3H3,(H,27,29)
• InChIKey: MYJMDHNEGYCHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-({1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-({1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-3-({1-[1-methyl-2-(4-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): 0.16345237
• LogD (pH = 7.4): 1.9539444
• Log P: 2.979872
• 摩尔折射率: 121.7147 cm^3
• 极化性: 47.06191 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: 2.39
• LOG S: -4.61
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7