[3-(prop-2-en-1-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-yl]methanol

• ChemBase编号: 411082
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: C(=O)(N1CC(CC=C)(CO)CCC1)C1(N2CCCC2)CCCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C19H32N2O2/c1-2-8-18(16-22)9-7-12-20(15-18)17(23)19(10-3-4-11-19)21-13-5-6-14-21/h2,22H,1,3-16H2
• InChIKey: JOLHGJDYSDDMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(prop-2-en-1-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(prop-2-en-1-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-yl]methanol
• 别名: (3-allyl-1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• LogD (pH = 7.4): 0.6715088
• Log P: 2.1949267
• 摩尔折射率: 93.7148 cm^3
• 极化性: 36.64965 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.06069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9601521

Provided by Chembridge

• Log P: 2.4
• LOG S: -3.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1