1-[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 615251
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C(CC2CC2)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(CC1CC1)C)NCc1cccnc1
• InChI: InChI=1S/C23H36N4O/c1-18(15-19-4-5-19)26-13-8-22(9-14-26)27-11-6-21(7-12-27)23(28)25-17-20-3-2-10-24-16-20/h2-3,10,16,18-19,21-22H,4-9,11-15,17H2,1H3,(H,25,28)
• InChIKey: AMXRBKZUKXTYDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(2-cyclopropyl-1-methylethyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.45184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9799235
• LogD (pH = 7.4): -1.5393331
• Log P: 1.7773876
• 摩尔折射率: 114.0345 cm^3
• 极化性: 44.65823 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: 1.29
• LOG S: -2.77
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7