{1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 831516
• 分子式: C20H36N2O3
• 平均质量: 352.51144
• 单一同位素质量: 352.27259302
• SMILES: N1(C(=O)C2CCN(CC2)CCOC)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CCCC(C1)(CO)CC=C(C)C
• InChI: InChI=1S/C20H36N2O3/c1-17(2)5-9-20(16-23)8-4-10-22(15-20)19(24)18-6-11-21(12-7-18)13-14-25-3/h5,18,23H,4,6-16H2,1-3H3
• InChIKey: FJWCFPKUPLVDLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [1-{[1-(2-methoxyethyl)-4-piperidinyl]carbonyl}-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6379206
• LogD (pH = 7.4): 0.06868778
• Log P: 1.3844284
• 摩尔折射率: 103.0171 cm^3
• 极化性: 39.912083 Å^3
• 极化表面积: 53.01 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: 2.16
• LOG S: -3.62
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7