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

• ChemBase编号: 441579
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C26H34N2O4/c1-30-24-11-7-10-23(25(24)31-2)26(29)28(21-12-13-21)19-20-8-6-9-22(18-20)32-17-16-27-14-4-3-5-15-27/h6-11,18,21H,3-5,12-17,19H2,1-2H3
• InChIKey: GAOLEKIBHLYGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,3-dimethoxy-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-2,3-dimethoxy-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-2,3-dimethoxy-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): 0.7392586
• LogD (pH = 7.4): 2.3964336
• Log P: 3.8572729
• 摩尔折射率: 126.3043 cm^3
• 极化性: 48.791187 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.55
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8