{3-benzyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-yl}methanol

• ChemBase编号: 761363
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C(=O)(N1CC(Cc2ccccc2)(CO)CCC1)C1(N2CCCC2)CCCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1(CCCC1)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H34N2O2/c26-19-22(17-20-9-2-1-3-10-20)11-8-14-24(18-22)21(27)23(12-4-5-13-23)25-15-6-7-16-25/h1-3,9-10,26H,4-8,11-19H2
• InChIKey: IXTQVNFXQBQSOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-benzyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-benzyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-yl}methanol
• 别名: {3-benzyl-1-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.059631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03307118
• LogD (pH = 7.4): 1.6647321
• Log P: 3.1881502
• 摩尔折射率: 109.1647 cm^3
• 极化性: 42.808426 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5