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

• ChemBase编号: 791769
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N(C(=O)c1ccc(cc1)C)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C25H32N2O2/c1-20-8-10-22(11-9-20)25(28)27(23-12-13-23)19-21-6-5-7-24(18-21)29-17-16-26-14-3-2-4-15-26/h5-11,18,23H,2-4,12-17,19H2,1H3
• InChIKey: VJBWFGKXQYTFKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5680225
• LogD (pH = 7.4): 3.2251973
• Log P: 4.6860366
• 摩尔折射率: 118.4191 cm^3
• 极化性: 45.532932 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.47
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8