N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pent-4-enamide

• ChemBase编号: 399059
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N(C(=O)CCC=C)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: C=CCCC(=O)N(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C23H36N4O/c1-3-4-5-23(28)27(18-20-6-12-24-13-7-20)19-21-8-16-26(17-9-21)22-10-14-25(2)15-11-22/h3,6-7,12-13,21-22H,1,4-5,8-11,14-19H2,2H3
• InChIKey: CZWBLWGOWISYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pent-4-enamide
• IUPAC传统名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pent-4-enamide
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4706075
• LogD (pH = 7.4): -1.0361831
• Log P: 1.7237626
• 摩尔折射率: 116.3082 cm^3
• 极化性: 45.15365 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.55
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8