1-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 611040
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(NCC(=O)N1CCC(CC1)C(CCc1ccccc1)O)N(C)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CNC(=O)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C19H29N3O3/c1-21(2)19(25)20-14-18(24)22-12-10-16(11-13-22)17(23)9-8-15-6-4-3-5-7-15/h3-7,16-17,23H,8-14H2,1-2H3,(H,20,25)
• InChIKey: PYEMSEBNCRSVGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.6997385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.72171754
• LogD (pH = 7.4): 0.72171754
• Log P: 0.72171754
• 摩尔折射率: 97.714 cm^3
• 极化性: 37.6442 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.18
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6