4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1-propylpiperidin-4-yl)piperidine

• ChemBase编号: 717897
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)Oc1cc(OC)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C25H39N3O3/c1-3-12-26-15-8-20(9-16-26)27-17-10-21(11-18-27)31-24-19-22(30-2)6-7-23(24)25(29)28-13-4-5-14-28/h6-7,19-21H,3-5,8-18H2,1-2H3
• InChIKey: KKRCKPSYOJZYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1-propylpiperidin-4-yl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1-propylpiperidin-4-yl)piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1'-propyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.930957
• LogD (pH = 7.4): -0.35829535
• Log P: 2.2946358
• 摩尔折射率: 125.572 cm^3
• 极化性: 48.52806 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.94
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4