1-(4-methylphenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine

• ChemBase编号: 656641
• 分子式: C21H33N3
• 平均质量: 327.50682
• 单一同位素质量: 327.26744807
• SMILES: N1(CC(N2CCCC2)CCC1)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCC(CC1)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C21H33N3/c1-18-6-8-19(9-7-18)23-15-10-20(11-16-23)24-14-4-5-21(17-24)22-12-2-3-13-22/h6-9,20-21H,2-5,10-17H2,1H3
• InChIKey: DQZVOVLSAWVDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-(4-methylphenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine
• 别名: 1'-(4-methylphenyl)-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): -0.90256435
• LogD (pH = 7.4): 0.7205521
• Log P: 3.5115237
• 摩尔折射率: 103.7502 cm^3
• 极化性: 39.928417 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: 3.38
• LOG S: -3.28
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3