4-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 335258
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: C(=O)(N1CCC(C(=O)N2CC(CO)(CCOc3ccccc3)CCC2)CC1)N(C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1CCN(CC1)C(=O)N(C)C)CCOc1ccccc1
• InChI: InChI=1S/C23H35N3O4/c1-24(2)22(29)25-14-9-19(10-15-25)21(28)26-13-6-11-23(17-26,18-27)12-16-30-20-7-4-3-5-8-20/h3-5,7-8,19,27H,6,9-18H2,1-2H3
• InChIKey: HNYPWQPIXQOLAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[3-(hydroxymethyl)-3-(2-phenoxyethyl)-1-piperidinyl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.066465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89899844
• LogD (pH = 7.4): 0.8990008
• Log P: 0.8990009
• 摩尔折射率: 116.3029 cm^3
• 极化性: 45.041645 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 0.32
• LOG S: -3.96
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6