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

• ChemBase编号: 338929
• 分子式: C21H24ClN3O3S
• 平均质量: 433.95156
• 单一同位素质量: 433.12269032
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccc(c2)Cl)O)CC1)C)Cc1cscc1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccsc1)O
• InChI: InChI=1S/C21H24ClN3O3S/c1-21(19(27)25(20(28)23-21)11-14-6-9-29-13-14)16-4-7-24(8-5-16)12-15-10-17(22)2-3-18(15)26/h2-3,6,9-10,13,16,26H,4-5,7-8,11-12H2,1H3,(H,23,28)
• InChIKey: NOUOPLVNKAZHRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7002816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6027509
• LogD (pH = 7.4): 2.2231429
• Log P: 2.4979002
• 摩尔折射率: 113.7872 cm^3
• 极化性: 43.82774 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -5.17
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5