N-(1-hydroxypropan-2-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 553205
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(NC(CO)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: OCC(NC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C23H37N3O2/c1-19(18-27)24-23(28)21-9-16-26(17-10-21)22-11-14-25(15-12-22)13-5-8-20-6-3-2-4-7-20/h2-4,6-7,19,21-22,27H,5,8-18H2,1H3,(H,24,28)
• InChIKey: ONMYUQUHBPCNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxypropan-2-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(1-hydroxypropan-2-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(2-hydroxy-1-methylethyl)-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.021133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5996842
• LogD (pH = 7.4): -1.0821021
• Log P: 1.8909957
• 摩尔折射率: 115.2197 cm^3
• 极化性: 44.989597 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.64
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8