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

• ChemBase编号: 316082
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCC=C(C)C
• Canonical SMILES: CC(=CCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C23H36N4O/c1-19(2)7-5-13-26-15-10-22(11-16-26)27-14-6-8-20(18-27)23(28)25-17-21-9-3-4-12-24-21/h3-4,7,9,12,20,22H,5-6,8,10-11,13-18H2,1-2H3,(H,25,28)
• InChIKey: VRVQVDRLULAAAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5478888
• LogD (pH = 7.4): -1.1149714
• Log P: 2.100907
• 摩尔折射率: 116.1927 cm^3
• 极化性: 45.15481 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: 3.32
• LOG S: -3.54
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7