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

• ChemBase编号: 409938
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C23H35N5O2/c24-22(30)23(9-1-2-10-23)26-21(29)19-6-4-12-28(17-19)20-7-13-27(14-8-20)16-18-5-3-11-25-15-18/h3,5,11,15,19-20H,1-2,4,6-10,12-14,16-17H2,(H2,24,30)(H,26,29)
• InChIKey: GQNLZWCYSUEQCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -3.966551
• LogD (pH = 7.4): -1.9828621
• Log P: 0.62341756
• 摩尔折射率: 117.2015 cm^3
• 极化性: 45.85932 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.7005005
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: -0.21
• LOG S: -2.04
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5