N-cyclohexyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 717674
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC1CCCCC1
• InChI: InChI=1S/C23H36N4O/c28-23(25-21-6-2-1-3-7-21)20-5-4-14-27(18-20)22-10-15-26(16-11-22)17-19-8-12-24-13-9-19/h8-9,12-13,20-22H,1-7,10-11,14-18H2,(H,25,28)
• InChIKey: SIIQZFJLLXWCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclohexyl-1'-(4-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.969632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5061057
• LogD (pH = 7.4): -0.5054219
• Log P: 2.1687984
• 摩尔折射率: 113.8559 cm^3
• 极化性: 44.658 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.74
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5