3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 552653
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CC(C(=O)N2CCC(CC2)(Cc2ccccc2)O)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCC(CC1)(O)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-22(2)20(26)24-12-6-9-18(16-24)19(25)23-13-10-21(27,11-14-23)15-17-7-4-3-5-8-17/h3-5,7-8,18,27H,6,9-16H2,1-2H3
• InChIKey: NAYTZMNWOLQPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-[(4-benzyl-4-hydroxy-1-piperidinyl)carbonyl]-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.581658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6552599
• LogD (pH = 7.4): 0.6552606
• Log P: 0.6552607
• 摩尔折射率: 105.5544 cm^3
• 极化性: 40.59565 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3