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

• ChemBase编号: 837585
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCCC1)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-23-13-7-19(8-14-23)24-15-9-20(10-16-24)27-21-6-4-5-18(17-21)22(26)25-11-2-3-12-25/h4-6,17,19-20H,2-3,7-16H2,1H3
• InChIKey: SYDZVUACUZSWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1'-methyl-4-[3-(pyrrolidin-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): -3.4064531
• LogD (pH = 7.4): -0.84415764
• Log P: 1.5729767
• 摩尔折射率: 109.8362 cm^3
• 极化性: 42.32708 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: 2.41
• LOG S: -3.97
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4