N-cyclohexyl-3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidine-1-carboxamide

• ChemBase编号: 587011
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)NC1CCCCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C23H36N4O2/c1-26(17-14-20-9-5-6-15-24-20)22(28)13-12-19-8-7-16-27(18-19)23(29)25-21-10-3-2-4-11-21/h5-6,9,15,19,21H,2-4,7-8,10-14,16-18H2,1H3,(H,25,29)
• InChIKey: KZIXPHGFZMPLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidine-1-carboxamide
• 别名: N-cyclohexyl-3-(3-{methyl[2-(2-pyridinyl)ethyl]amino}-3-oxopropyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.432943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3124192
• LogD (pH = 7.4): 2.3558097
• Log P: 2.3563943
• 摩尔折射率: 114.5764 cm^3
• 极化性: 44.672062 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.75
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7