1-(1-cyclohexylpiperidine-3-carbonyl)-4-(oxan-4-yl)piperazine

• ChemBase编号: 752650
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: C(=O)(C1CN(C2CCCCC2)CCC1)N1CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCCC1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H37N3O2/c25-21(18-5-4-10-24(17-18)19-6-2-1-3-7-19)23-13-11-22(12-14-23)20-8-15-26-16-9-20/h18-20H,1-17H2
• InChIKey: XUFIXVQSEZFBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexylpiperidine-3-carbonyl)-4-(oxan-4-yl)piperazine
• IUPAC传统名: 1-(1-cyclohexylpiperidine-3-carbonyl)-4-(oxan-4-yl)piperazine
• 别名: 1-[(1-cyclohexylpiperidin-3-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.036825
• LogD (pH = 7.4): -1.6204689
• Log P: 1.6671733
• 摩尔折射率: 105.3714 cm^3
• 极化性: 41.44505 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3