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

• ChemBase编号: 852935
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CC2CC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC1CC1)NCc1ccccn1
• InChI: InChI=1S/C22H32N4O2/c27-21(14-17-6-7-17)25-12-8-20(9-13-25)26-11-3-4-18(16-26)22(28)24-15-19-5-1-2-10-23-19/h1-2,5,10,17-18,20H,3-4,6-9,11-16H2,(H,24,28)
• InChIKey: GNDCAVPGKOAVOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.746428
• LogD (pH = 7.4): -1.4317112
• Log P: 0.6462918
• 摩尔折射率: 108.565 cm^3
• 极化性: 42.49178 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.38
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6