1-(carbamoylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 631742
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N(CCC(c1ccccc1)O)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C18H27N3O3/c1-20(10-9-16(22)14-5-3-2-4-6-14)18(24)15-7-11-21(12-8-15)13-17(19)23/h2-6,15-16,22H,7-13H2,1H3,(H2,19,23)
• InChIKey: IWKGHSWDQAYSCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.433688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0019395
• LogD (pH = 7.4): -0.49539363
• Log P: -0.27117175
• 摩尔折射率: 93.3329 cm^3
• 极化性: 36.261375 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.83
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 7