N-({1-[4-(piperidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 775732
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1CCCCC1)c1cc(N2CCC(CNC(=O)C)CC2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCC(CC1)CNC(=O)C)N1CCCCC1
• InChI: InChI=1S/C19H28N4O2/c1-15(24)21-14-16-6-11-22(12-7-16)18-13-17(5-8-20-18)19(25)23-9-3-2-4-10-23/h5,8,13,16H,2-4,6-7,9-12,14H2,1H3,(H,21,24)
• InChIKey: ZHVYZNSTLJIMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[4-(piperidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[4-(piperidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[4-(1-piperidinylcarbonyl)-2-pyridinyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.322875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0409048
• LogD (pH = 7.4): 1.096301
• Log P: 1.0970585
• 摩尔折射率: 99.3006 cm^3
• 极化性: 37.103798 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.0
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4