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

• ChemBase编号: 574248
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H36N4O2/c28-18-23(9-1-2-10-23)25-22(29)20-4-3-13-27(17-20)21-7-14-26(15-8-21)16-19-5-11-24-12-6-19/h5-6,11-12,20-21,28H,1-4,7-10,13-18H2,(H,25,29)
• InChIKey: TXTLOVIIYQTKMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2031555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7185678
• LogD (pH = 7.4): -1.6516683
• Log P: 0.9578964
• 摩尔折射率: 115.4368 cm^3
• 极化性: 45.268967 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.36
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6