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

• ChemBase编号: 442589
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(Cc2ccc(cc2)OCCN2CC(CCC2)C)CCC(NC(=O)C)CC1
• Canonical SMILES: CC1CCCN(C1)CCOc1ccc(cc1)CN1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C22H35N3O2/c1-18-4-3-11-24(16-18)14-15-27-22-7-5-20(6-8-22)17-25-12-9-21(10-13-25)23-19(2)26/h5-8,18,21H,3-4,9-17H2,1-2H3,(H,23,26)
• InChIKey: BNCOJWIFGCESBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.65373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.860905
• LogD (pH = 7.4): -0.5786587
• Log P: 2.0209792
• 摩尔折射率: 110.5222 cm^3
• 极化性: 43.276485 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.98
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7