5-[({1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)methyl]pyrrolidin-2-one

• ChemBase编号: 432260
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1(c2cc(c3ncsc3)ccc2)CCC(NCC2NC(=O)CC2)CC1
• Canonical SMILES: O=C1CCC(N1)CNC1CCN(CC1)c1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H24N4OS/c24-19-5-4-16(22-19)11-20-15-6-8-23(9-7-15)17-3-1-2-14(10-17)18-12-25-13-21-18/h1-3,10,12-13,15-16,20H,4-9,11H2,(H,22,24)
• InChIKey: OIICTNHJQJVWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)methyl]pyrrolidin-2-one
• 别名: 5-[({1-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinyl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.636457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4868448
• LogD (pH = 7.4): -0.59583896
• Log P: 1.7255491
• 摩尔折射率: 100.5747 cm^3
• 极化性: 39.880592 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.19
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5