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

• ChemBase编号: 842373
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(C(=O)C2CCN(CC2)CCOC)CC(CC=C)(CO)CCC1
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CCCC(C1)(CO)CC=C
• InChI: InChI=1S/C18H32N2O3/c1-3-7-18(15-21)8-4-9-20(14-18)17(22)16-5-10-19(11-6-16)12-13-23-2/h3,16,21H,1,4-15H2,2H3
• InChIKey: FJOLAJFSYGDXCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.267917
• LogD (pH = 7.4): -0.5613085
• Log P: 0.75443214
• 摩尔折射率: 93.0616 cm^3
• 极化性: 36.230637 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: 1.08
• LOG S: -2.49
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7