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

• ChemBase编号: 772614
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(CC(C(=O)NCC=C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: C=CCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H30N4O/c1-2-9-22-20(25)18-4-3-12-24(16-18)19-7-13-23(14-8-19)15-17-5-10-21-11-6-17/h2,5-6,10-11,18-19H,1,3-4,7-9,12-16H2,(H,22,25)
• InChIKey: HLERGTQFAYACJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.919732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.573055
• LogD (pH = 7.4): -1.6703478
• Log P: 1.1007776
• 摩尔折射率: 102.0044 cm^3
• 极化性: 39.62024 Å^3
• 极化表面积: 48.47 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: 1.01
• LOG S: -1.64
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6