3-[1-(cyclohexylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 398899
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(C(=O)CCC2CN(CC3CCCCC3)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H37N3O/c1-21-12-14-23(15-13-21)20(24)10-9-19-8-5-11-22(17-19)16-18-6-3-2-4-7-18/h18-19H,2-17H2,1H3
• InChIKey: RTRQQCGVXMRTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(cyclohexylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(cyclohexylmethyl)-3-piperidinyl]propanoyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.467704
• LogD (pH = 7.4): -0.37082076
• Log P: 2.5762165
• 摩尔折射率: 100.8798 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -1.49
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5