4-[2-methoxy-4-(3-propoxypiperidine-1-carbonyl)phenoxy]-1-methylpiperidine

• ChemBase编号: 346127
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C
• InChI: InChI=1S/C22H34N2O4/c1-4-14-27-19-6-5-11-24(16-19)22(25)17-7-8-20(21(15-17)26-3)28-18-9-12-23(2)13-10-18/h7-8,15,18-19H,4-6,9-14,16H2,1-3H3
• InChIKey: UPJIJJIXLOPHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methoxy-4-(3-propoxypiperidine-1-carbonyl)phenoxy]-1-methylpiperidine
• IUPAC传统名: 4-[2-methoxy-4-(3-propoxypiperidine-1-carbonyl)phenoxy]-1-methylpiperidine
• 别名: 1-{3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzoyl}-3-propoxypiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5490322
• LogD (pH = 7.4): 1.210599
• Log P: 2.2806213
• 摩尔折射率: 110.8346 cm^3
• 极化性: 42.901062 Å^3
• 极化表面积: 51.24 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: 2.2
• LOG S: -2.95
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4