1-({1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 405766
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(C(=O)CCC1)CC1CN(CC(N2CCOCC2)(C)C)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H33N3O2/c1-18(2,21-9-11-23-12-10-21)15-19-7-3-5-16(13-19)14-20-8-4-6-17(20)22/h16H,3-15H2,1-2H3
• InChIKey: ROACFAYVYVSYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-{[1-(2-methyl-2-morpholin-4-ylpropyl)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): -2.792315
• LogD (pH = 7.4): -1.604543
• Log P: 0.6703261
• 摩尔折射率: 93.4755 cm^3
• 极化性: 36.64871 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.32
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5