1-({1-[(2-chloro-4,6-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 657823
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: c1(c(cc(cc1OC)OC)Cl)CN1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: COc1cc(Cl)c(c(c1)OC)CN1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C19H27ClN2O3/c1-24-15-9-17(20)16(18(10-15)25-2)13-21-7-3-5-14(11-21)12-22-8-4-6-19(22)23/h9-10,14H,3-8,11-13H2,1-2H3
• InChIKey: UWKWVPVFIMUDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-chloro-4,6-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[(2-chloro-4,6-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-{[1-(2-chloro-4,6-dimethoxybenzyl)piperidin-3-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30653554
• LogD (pH = 7.4): 1.8930352
• Log P: 2.1862056
• 摩尔折射率: 99.6687 cm^3
• 极化性: 38.785473 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: 2.63
• LOG S: -4.12
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6