1-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 785770
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C2CCN(C/C(=C/c3occc3)/C)CC2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C24H37N3O3/c1-19(16-22-4-2-14-29-22)18-26-10-8-21(9-11-26)27-12-6-20(7-13-27)24(28)25-17-23-5-3-15-30-23/h2,4,14,16,20-21,23H,3,5-13,15,17-18H2,1H3,(H,25,28)/b19-16+
• InChIKey: LGAKCPKERZBXHJ-KNTRCKAVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.12

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.813498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7143764
• LogD (pH = 7.4): -0.74652314
• Log P: 1.7634054
• 摩尔折射率: 120.3988 cm^3
• 极化性: 46.62591 Å^3
• 极化表面积: 57.95 Å^2