5-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 754507
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N3O3S/c1-12-4-2-3-5-15(12)25-14-6-8-21(9-7-14)16(22)10-13-11-19-18(24)20-17(13)23/h2-5,11,14H,6-10H2,1H3,(H2,19,20,23,24)
• InChIKey: MTEJURJECUZNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{4-[(2-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0489321
• LogD (pH = 7.4): 1.0466799
• Log P: 1.0489609
• 摩尔折射率: 97.6279 cm^3
• 极化性: 37.34445 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.03
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4