1-({1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 784908
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)CCC1)CC1CCN(Cc2c(cc(c(c2)Cl)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC(CC1)CN1CCCC1=O)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-24-17-11-18(25-2)16(20)10-15(17)13-21-8-5-14(6-9-21)12-22-7-3-4-19(22)23/h10-11,14H,3-9,12-13H2,1-2H3
• InChIKey: DWPNCOQIVWHIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-{[1-(5-chloro-2,4-dimethoxybenzyl)-4-piperidinyl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3601556
• LogD (pH = 7.4): 1.8971176
• Log P: 2.1446488
• 摩尔折射率: 99.7675 cm^3
• 极化性: 38.789883 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: 2.25
• LOG S: -3.8
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6