N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 712015
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1(nc(cc1)C)CC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-15-9-11-22(20-15)14-18(23)19-17-8-5-10-21(13-17)12-16-6-3-2-4-7-16/h9,11,16-17H,2-8,10,12-14H2,1H3,(H,19,23)
• InChIKey: KGSCGNFNMPUAFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.425772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.280645
• LogD (pH = 7.4): 0.18382643
• Log P: 2.025685
• 摩尔折射率: 103.3317 cm^3
• 极化性: 35.955116 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5