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

• ChemBase编号: 363946
• 分子式: C25H29N5O3S
• 平均质量: 479.59446
• 单一同位素质量: 479.19911081
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCn2c(nc3c2cccc3)C)CC1)C)Cc1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C25H29N5O3S/c1-17-26-20-5-3-4-6-21(20)29(17)13-9-22(31)28-11-7-19(8-12-28)25(2)23(32)30(24(33)27-25)15-18-10-14-34-16-18/h3-6,10,14,16,19H,7-9,11-13,15H2,1-2H3,(H,27,33)
• InChIKey: YZFDGVKKOLXHFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.415004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5005344
• LogD (pH = 7.4): 2.1582897
• Log P: 2.1819806
• 摩尔折射率: 129.1063 cm^3
• 极化性: 50.767334 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.35
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6