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

• ChemBase编号: 477139
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: C1(=O)N(c2cc(N3CCC(NCc4nccs4)CC3)ccc2)CCN1C
• Canonical SMILES: O=C1N(C)CCN1c1cccc(c1)N1CCC(CC1)NCc1nccs1
• InChI: InChI=1S/C19H25N5OS/c1-22-10-11-24(19(22)25)17-4-2-3-16(13-17)23-8-5-15(6-9-23)21-14-18-20-7-12-26-18/h2-4,7,12-13,15,21H,5-6,8-11,14H2,1H3
• InChIKey: QZJZEIAGVMCCNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1535723
• LogD (pH = 7.4): 0.5775464
• Log P: 1.2255383
• 摩尔折射率: 104.271 cm^3
• 极化性: 39.659607 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5