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

• ChemBase编号: 574691
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(CC(C(=O)NCC2(CC2)CC)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCC1(CNC(=O)C2CCCN(C2)C2CCN(CC2)Cc2cccnc2)CC1
• InChI: InChI=1S/C23H36N4O/c1-2-23(9-10-23)18-25-22(28)20-6-4-12-27(17-20)21-7-13-26(14-8-21)16-19-5-3-11-24-15-19/h3,5,11,15,20-21H,2,4,6-10,12-14,16-18H2,1H3,(H,25,28)
• InChIKey: LBSXLBVJCDEBQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.053278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6098409
• LogD (pH = 7.4): -0.74434155
• Log P: 1.9726746
• 摩尔折射率: 113.7828 cm^3
• 极化性: 44.658257 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: 2.1
• LOG S: -2.5
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7