5-{1-[3-(piperidin-1-yl)propanoyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 318073
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)CCN2CCCCC2)CC1)Cc1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1cscc1)c1cccnc1)CCN1CCCCC1
• InChI: InChI=1S/C26H33N5O3S/c32-23(8-13-29-11-2-1-3-12-29)30-14-6-21(7-15-30)26(22-5-4-10-27-17-22)24(33)31(25(34)28-26)18-20-9-16-35-19-20/h4-5,9-10,16-17,19,21H,1-3,6-8,11-15,18H2,(H,28,34)
• InChIKey: CGGQCXYRVZMRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(piperidin-1-yl)propanoyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[3-(piperidin-1-yl)propanoyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[3-(1-piperidinyl)propanoyl]-4-piperidinyl}-5-(3-pyridinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.653118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6224594
• LogD (pH = 7.4): -0.14976755
• Log P: 1.5851729
• 摩尔折射率: 134.6376 cm^3
• 极化性: 51.96883 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.49
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7