4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide

• ChemBase编号: 819835
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC2CCN(Cc3cnccc3)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O3/c27-19-14-26(21(29)24-19)18-5-3-16(4-6-18)20(28)23-17-7-10-25(11-8-17)13-15-2-1-9-22-12-15/h1-6,9,12,17H,7-8,10-11,13-14H2,(H,23,28)(H,24,27,29)
• InChIKey: ICOILSPZGZFMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[1-(3-pyridinylmethyl)-4-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.095599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3617737
• LogD (pH = 7.4): -0.6155438
• Log P: -0.26570067
• 摩尔折射率: 107.6023 cm^3
• 极化性: 40.92207 Å^3
• 极化表面积: 94.64 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: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -1.48
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5