1-[4-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)piperidin-1-yl]pent-4-en-1-one

• ChemBase编号: 858158
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC=C)CCC(Oc2c(ccc(c2)CN(C(C)C)C)OC)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)Oc1cc(ccc1OC)CN(C(C)C)C
• InChI: InChI=1S/C22H34N2O3/c1-6-7-8-22(25)24-13-11-19(12-14-24)27-21-15-18(9-10-20(21)26-5)16-23(4)17(2)3/h6,9-10,15,17,19H,1,7-8,11-14,16H2,2-5H3
• InChIKey: LBHPILWQNGVBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)piperidin-1-yl]pent-4-en-1-one
• IUPAC传统名: 1-[4-(5-{[isopropyl(methyl)amino]methyl}-2-methoxyphenoxy)piperidin-1-yl]pent-4-en-1-one
• 别名: N-(4-methoxy-3-{[1-(4-pentenoyl)-4-piperidinyl]oxy}benzyl)-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35541916
• LogD (pH = 7.4): 1.1642519
• Log P: 2.9120686
• 摩尔折射率: 110.2898 cm^3
• 极化性: 42.910004 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.29
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7