1-(1-methylpiperidin-4-yl)-4-[3-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 697876
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(N1CCCCC1)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H35N3O2/c1-24-14-8-20(9-15-24)25-16-10-21(11-17-25)28-22-7-5-6-19(18-22)23(27)26-12-3-2-4-13-26/h5-7,18,20-21H,2-4,8-17H2,1H3
• InChIKey: KNGYKCSCJSTORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-[3-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-[3-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1'-methyl-4-[3-(piperidin-1-ylcarbonyl)phenoxy]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9618845
• LogD (pH = 7.4): -0.39958903
• Log P: 2.0175455
• 摩尔折射率: 114.4372 cm^3
• 极化性: 44.17014 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.56
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4