N-cyclopropyl-4-(morpholin-4-yl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 748138
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C28H37N3O3/c32-28(24-7-9-25(10-8-24)30-16-18-33-19-17-30)31(26-11-12-26)22-23-5-4-6-27(21-23)34-20-15-29-13-2-1-3-14-29/h4-10,21,26H,1-3,11-20,22H2
• InChIKey: MYXABPUGLCFFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(morpholin-4-yl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-(morpholin-4-yl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-4-(4-morpholinyl)-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94414335
• LogD (pH = 7.4): 2.6013193
• Log P: 4.0621586
• 摩尔折射率: 136.881 cm^3
• 极化性: 52.22204 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.05
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9