1-(3-{4-[(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl}phenyl)-3-methylimidazolidin-2-one

• ChemBase编号: 732381
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C1(=O)N(c2cc(N3CCC(NCc4ncc[nH]4)CC3)ccc2)CCN1C
• Canonical SMILES: O=C1N(C)CCN1c1cccc(c1)N1CCC(CC1)NCc1ncc[nH]1
• InChI: InChI=1S/C19H26N6O/c1-23-11-12-25(19(23)26)17-4-2-3-16(13-17)24-9-5-15(6-10-24)22-14-18-20-7-8-21-18/h2-4,7-8,13,15,22H,5-6,9-12,14H2,1H3,(H,20,21)
• InChIKey: YPTOSQKXEZHHDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.62341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8946241
• LogD (pH = 7.4): -0.271246
• Log P: 0.4482755
• 摩尔折射率: 102.0174 cm^3
• 极化性: 38.69131 Å^3
• 极化表面积: 67.5 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: 0.59
• LOG S: -2.29
• 极化表面积: 67.5 Å^2
• 可自由旋转的化学键: 5