1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 548293
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)CC1=CCCCC1)NCc1cccnc1
• InChI: InChI=1S/C25H36N4O2/c30-24(17-20-5-2-1-3-6-20)29-15-10-23(11-16-29)28-13-8-22(9-14-28)25(31)27-19-21-7-4-12-26-18-21/h4-5,7,12,18,22-23H,1-3,6,8-11,13-17,19H2,(H,27,31)
• InChIKey: BQRACWGGLRLRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(1-cyclohexen-1-ylacetyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0449877
• LogD (pH = 7.4): -0.51664716
• Log P: 1.337039
• 摩尔折射率: 123.8942 cm^3
• 极化性: 47.77354 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: 0.28
• LOG S: -3.95
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6