N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 604048
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N1(CC(NC(=O)Cc2cc(ccc2)C)CCC1)CC1CCCCC1
• Canonical SMILES: O=C(Cc1cccc(c1)C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H32N2O/c1-17-7-5-10-19(13-17)14-21(24)22-20-11-6-12-23(16-20)15-18-8-3-2-4-9-18/h5,7,10,13,18,20H,2-4,6,8-9,11-12,14-16H2,1H3,(H,22,24)
• InChIKey: XHJTXJFAFPLHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(3-methylphenyl)acetamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.034868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.79964024
• LogD (pH = 7.4): 2.1988437
• Log P: 4.1396413
• 摩尔折射率: 100.101 cm^3
• 极化性: 39.174286 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.85
• LOG S: -4.5
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5