3-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 604169
• 分子式: C22H34N2O
• 平均质量: 342.51816
• 单一同位素质量: 342.26711372
• SMILES: N1(C(=O)CCC2CCN(Cc3ccc(cc3)C(C)C)CC2)CCCC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCC(CC1)CCC(=O)N1CCCC1)C
• InChI: InChI=1S/C22H34N2O/c1-18(2)21-8-5-20(6-9-21)17-23-15-11-19(12-16-23)7-10-22(25)24-13-3-4-14-24/h5-6,8-9,18-19H,3-4,7,10-17H2,1-2H3
• InChIKey: UKCWYVQELDMBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(4-isopropylphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(4-isopropylbenzyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5709158
• LogD (pH = 7.4): 1.9675426
• Log P: 3.9121394
• 摩尔折射率: 105.5061 cm^3
• 极化性: 41.017147 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5