1-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 707405
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(CC=C)(CO)CCC2)ccc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C19H25N3O3/c1-2-7-19(14-23)8-4-10-21(13-19)17(24)15-5-3-6-16(12-15)22-11-9-20-18(22)25/h2-3,5-6,12,23H,1,4,7-11,13-14H2,(H,20,25)
• InChIKey: WSYYAEZDZBCNSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.947107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.98933804
• LogD (pH = 7.4): 0.9893382
• Log P: 0.9893383
• 摩尔折射率: 96.5456 cm^3
• 极化性: 36.5225 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: 3
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.86
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5