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

• ChemBase编号: 490489
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC(CC)(CC)C
• Canonical SMILES: CCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)(CC)C
• InChI: InChI=1S/C23H38N4O/c1-4-23(3,5-2)25-22(28)20-9-7-13-27(18-20)21-10-14-26(15-11-21)17-19-8-6-12-24-16-19/h6,8,12,16,20-21H,4-5,7,9-11,13-15,17-18H2,1-3H3,(H,25,28)
• InChIKey: NZKDWAZCCIJVEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.956449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1186032
• LogD (pH = 7.4): -0.11171531
• Log P: 2.4685323
• 摩尔折射率: 115.6953 cm^3
• 极化性: 45.391872 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.79
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7