1-(1-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 848940
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2cc(c(OC(C)C)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC(C)C)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C20H30N2O3/c1-15(2)25-18-7-6-16(13-19(18)24-3)14-21-11-8-17(9-12-21)22-10-4-5-20(22)23/h6-7,13,15,17H,4-5,8-12,14H2,1-3H3
• InChIKey: JVNLXTKPRYUDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(4-isopropoxy-3-methoxyphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-[1-(4-isopropoxy-3-methoxybenzyl)piperidin-4-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4875785
• LogD (pH = 7.4): 1.256998
• Log P: 1.8533864
• 摩尔折射率: 99.3121 cm^3
• 极化性: 38.736122 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.64
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6