1-(2,3-dimethylphenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine

• ChemBase编号: 426754
• 分子式: C22H35N3
• 平均质量: 341.5334
• 单一同位素质量: 341.28309814
• SMILES: N1(CC(N2CCCC2)CCC1)C1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1cccc(c1C)N1CCC(CC1)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C22H35N3/c1-18-7-5-9-22(19(18)2)24-15-10-20(11-16-24)25-14-6-8-21(17-25)23-12-3-4-13-23/h5,7,9,20-21H,3-4,6,8,10-17H2,1-2H3
• InChIKey: DMDYETDBZAERDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine
• 别名: 1'-(2,3-dimethylphenyl)-3-(1-pyrrolidinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3899865
• LogD (pH = 7.4): 1.2291121
• Log P: 4.0249453
• 摩尔折射率: 108.7914 cm^3
• 极化性: 41.695423 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.78
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3