{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 453628
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H30N2O3/c1-2-8-20(16-23)9-4-10-22(15-20)19(24)17-6-11-21(12-7-17)14-18-5-3-13-25-18/h2-3,5,13,17,23H,1,4,6-12,14-16H2
• InChIKey: FIEDGGFMFMFSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: (3-allyl-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0830641
• LogD (pH = 7.4): 0.6907133
• Log P: 1.5861274
• 摩尔折射率: 99.0216 cm^3
• 极化性: 38.310875 Å^3
• 极化表面积: 56.92 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: 1.93
• LOG S: -3.38
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6