3-[(dimethylamino)methyl]-3-hydroxy-N-[3-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 505851
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)Nc1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C18H27N3O3/c1-4-11-24-16-8-5-7-15(12-16)19-17(22)21-10-6-9-18(23,14-21)13-20(2)3/h4-5,7-8,12,23H,1,6,9-11,13-14H2,2-3H3,(H,19,22)
• InChIKey: VTAJCWDEDVMTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-3-hydroxy-N-[3-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-3-hydroxy-N-[3-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide
• 别名: N-[3-(allyloxy)phenyl]-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.948422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5808042
• LogD (pH = 7.4): 0.016192403
• Log P: 1.6162171
• 摩尔折射率: 96.4292 cm^3
• 极化性: 36.61148 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.04
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6