1-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 602838
• 分子式: C22H36N2O
• 平均质量: 344.53404
• 单一同位素质量: 344.28276378
• SMILES: N1(CC(CN2CCCC2)(C)C)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)CC(CN1CCCC1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H36N2O/c1-22(2,17-23-12-6-7-13-23)18-24-14-10-20(11-15-24)21(25)16-19-8-4-3-5-9-19/h3-5,8-9,20-21,25H,6-7,10-18H2,1-2H3
• InChIKey: MCNGAHVDVXFPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-4-yl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2473307
• LogD (pH = 7.4): 0.28266644
• Log P: 3.497808
• 摩尔折射率: 106.753 cm^3
• 极化性: 41.97459 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.96
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7