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

• ChemBase编号: 642100
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: C(=O)(N1CCC(C(=O)N2CC(CC3CC3)(CO)CCC2)CC1)N(C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1CCN(CC1)C(=O)N(C)C)CC1CC1
• InChI: InChI=1S/C19H33N3O3/c1-20(2)18(25)21-10-6-16(7-11-21)17(24)22-9-3-8-19(13-22,14-23)12-15-4-5-15/h15-16,23H,3-14H2,1-2H3
• InChIKey: VBXPCKXZZKBJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]carbonyl}-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.98
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.26938727
• LogD (pH = 7.4): 0.2693897
• Log P: 0.26938975
• 摩尔折射率: 97.4617 cm^3
• 极化性: 37.732986 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.069979
• 质子受体: 3