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

• ChemBase编号: 357059
• 分子式: C25H31N5O4S
• 平均质量: 497.60974
• 单一同位素质量: 497.2096755
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(N2CCOCC2)c2cnccc2)CC1)C)Cc1cscc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C25H31N5O4S/c1-25(23(32)30(24(33)27-25)16-18-6-14-35-17-18)20-4-8-29(9-5-20)22(31)21(19-3-2-7-26-15-19)28-10-12-34-13-11-28/h2-3,6-7,14-15,17,20-21H,4-5,8-13,16H2,1H3,(H,27,33)
• InChIKey: FTVIKNDQPBTCIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.216441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8450008
• LogD (pH = 7.4): 1.0262206
• Log P: 1.029149
• 摩尔折射率: 131.3646 cm^3
• 极化性: 50.85376 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.23
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6