N-[2-(3-methoxyphenyl)-1-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 363700
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2nc3c(OC)cccc3cc2)CC1)C)C1CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CC1)C)C1CCN(CC1)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C30H37N3O3/c1-32(30(34)24-10-11-24)27(19-21-6-4-8-26(18-21)35-2)22-14-16-33(17-15-22)20-25-13-12-23-7-5-9-28(36-3)29(23)31-25/h4-9,12-13,18,22,24,27H,10-11,14-17,19-20H2,1-3H3
• InChIKey: YZHJSRYXQZBQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(8-methoxy-2-quinolinyl)methyl]-4-piperidinyl}ethyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2871802
• LogD (pH = 7.4): 3.9725106
• Log P: 4.4054255
• 摩尔折射率: 141.9035 cm^3
• 极化性: 56.820736 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 3.99
• LOG S: -4.26
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7