N3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 620687
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: N1(C(=O)N)CC(C(=O)NC2(CN3CCCC3)CCCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C18H32N4O2/c19-17(24)22-12-6-7-15(13-22)16(23)20-18(8-2-1-3-9-18)14-21-10-4-5-11-21/h15H,1-14H2,(H2,19,24)(H,20,23)
• InChIKey: KDTSCRVRJXLHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.430429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4687662
• LogD (pH = 7.4): -1.0813805
• Log P: 0.87675107
• 摩尔折射率: 94.3467 cm^3
• 极化性: 36.784527 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.22
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4