N-(1-benzylpiperidin-4-yl)-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase编号: 397157
• 分子式: C35H40N4O3
• 平均质量: 564.7171
• 单一同位素质量: 564.31004116
• SMILES: c1(c2cc(CN3CCOCC3)c(OCC(=O)NC3CCN(Cc4ccccc4)CC3)cc2)c2c(nc(c1)C)cccc2
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1ccccc1)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C35H40N4O3/c1-26-21-32(31-9-5-6-10-33(31)36-26)28-11-12-34(29(22-28)24-39-17-19-41-20-18-39)42-25-35(40)37-30-13-15-38(16-14-30)23-27-7-3-2-4-8-27/h2-12,21-22,30H,13-20,23-25H2,1H3,(H,37,40)
• InChIKey: KMBNRWCXFNEWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• 别名: N-(1-benzyl-4-piperidinyl)-2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.247755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14819115
• LogD (pH = 7.4): 2.806732
• Log P: 4.120717
• 摩尔折射率: 166.6546 cm^3
• 极化性: 67.44349 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.92
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 9