1-cyclopentyl-6-oxo-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 417631
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(CC(C(=O)NC2CCN(Cc3ccncc3)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H32N4O2/c27-21-6-5-18(16-26(21)20-3-1-2-4-20)22(28)24-19-9-13-25(14-10-19)15-17-7-11-23-12-8-17/h7-8,11-12,18-20H,1-6,9-10,13-16H2,(H,24,28)
• InChIKey: TUAIMXIJTWMACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-[1-(4-pyridinylmethyl)-4-piperidinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.529434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7371417
• LogD (pH = 7.4): 0.032676153
• Log P: 0.77232957
• 摩尔折射率: 108.8804 cm^3
• 极化性: 42.490715 Å^3
• 极化表面积: 65.54 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: 0.77
• LOG S: -2.76
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5