4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-methylimidazolidin-2-one

• ChemBase编号: 591180
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H25N5O2/c1-20-11-14(19-17(20)24)16(23)21-7-4-13(5-8-21)15-18-6-9-22(15)10-12-2-3-12/h6,9,12-14H,2-5,7-8,10-11H2,1H3,(H,19,24)
• InChIKey: OQCXZLBVTXBXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-methylimidazolidin-2-one
• IUPAC传统名: 4-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1-methylimidazolidin-2-one
• 别名: 4-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1-methylimidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.324534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9357834
• LogD (pH = 7.4): -0.2859493
• Log P: -0.25543126
• 摩尔折射率: 89.3396 cm^3
• 极化性: 34.253063 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.08
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4