4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 406748
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(Oc2c(C(=O)N3CCCC3)ccc(c2)OC)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)Oc1cc(OC)ccc1C(=O)N1CCCC1)C
• InChI: InChI=1S/C25H36N4O3/c1-4-11-29-18-20(19(2)26-29)17-27-14-9-21(10-15-27)32-24-16-22(31-3)7-8-23(24)25(30)28-12-5-6-13-28/h7-8,16,18,21H,4-6,9-15,17H2,1-3H3
• InChIKey: BZKZYKSXEJYMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2550476
• LogD (pH = 7.4): 1.9904059
• Log P: 2.551533
• 摩尔折射率: 138.2284 cm^3
• 极化性: 48.445976 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.44
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5