N-cyclohexyl-4-[2-(piperazin-1-yl)acetamido]piperidine-1-carboxamide

• ChemBase编号: 643778
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: C(=O)(N1CCC(NC(=O)CN2CCNCC2)CC1)NC1CCCCC1
• Canonical SMILES: O=C(CN1CCNCC1)NC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H33N5O2/c24-17(14-22-12-8-19-9-13-22)20-16-6-10-23(11-7-16)18(25)21-15-4-2-1-3-5-15/h15-16,19H,1-14H2,(H,20,24)(H,21,25)
• InChIKey: FCWZTRDWKLMULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[2-(piperazin-1-yl)acetamido]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-[2-(piperazin-1-yl)acetamido]piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-[(piperazin-1-ylacetyl)amino]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.043883
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5318742
• LogD (pH = 7.4): -2.030367
• Log P: -0.5079406
• 摩尔折射率: 97.8569 cm^3
• 极化性: 38.313282 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.67
• LOG S: -3.19
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4