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

• ChemBase编号: 398163
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C2CCN(CC2)CC2CCCC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CC1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C23H36N4O/c28-23(25-17-20-6-3-11-24-16-20)21-7-14-27(15-8-21)22-9-12-26(13-10-22)18-19-4-1-2-5-19/h3,6,11,16,19,21-22H,1-2,4-5,7-10,12-15,17-18H2,(H,25,28)
• InChIKey: BXYSONGUUKCPGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.957015
• LogD (pH = 7.4): -1.5372667
• Log P: 1.883335
• 摩尔折射率: 114.1397 cm^3
• 极化性: 44.65823 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.89
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6