N-cyclopropyl-4-methoxy-2-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 387791
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc(n1)C)C(=O)NC1CC1
• InChI: InChI=1S/C23H29N3O3/c1-16-4-3-5-18(24-16)15-26-12-10-19(11-13-26)29-22-14-20(28-2)8-9-21(22)23(27)25-17-6-7-17/h3-5,8-9,14,17,19H,6-7,10-13,15H2,1-2H3,(H,25,27)
• InChIKey: JGSNORZKGSAGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-2-({1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27541527
• LogD (pH = 7.4): 1.7445712
• Log P: 1.9442331
• 摩尔折射率: 112.1468 cm^3
• 极化性: 43.456074 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.45
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6