1-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 363295
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(C(=O)/C=C/C(C)C)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: CC(/C=C/C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C22H37N3O3/c1-17(2)5-6-21(26)25-13-9-19(10-14-25)24-11-7-18(8-12-24)22(27)23-16-20-4-3-15-28-20/h5-6,17-20H,3-4,7-16H2,1-2H3,(H,23,27)/b6-5+
• InChIKey: YLRMDJOKVUYNRQ-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(2E)-4-methyl-2-pentenoyl]-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0933633
• LogD (pH = 7.4): -0.6553797
• Log P: 1.2268188
• 摩尔折射率: 112.5367 cm^3
• 极化性: 43.45929 Å^3
• 极化表面积: 61.88 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: 1.2
• LOG S: -4.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5