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

• ChemBase编号: 739813
• 分子式: C25H41N3O3
• 平均质量: 431.61134
• 单一同位素质量: 431.31479219
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCC(O)COCC)CC1
• Canonical SMILES: CCOCC(CNC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)O
• InChI: InChI=1S/C25H41N3O3/c1-2-31-20-24(29)19-26-25(30)22-10-17-28(18-11-22)23-12-15-27(16-13-23)14-6-9-21-7-4-3-5-8-21/h3-5,7-8,22-24,29H,2,6,9-20H2,1H3,(H,26,30)
• InChIKey: UCEZJZLVNXYLQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -3.33
• 极化表面积: 65.04 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.079916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6466599
• LogD (pH = 7.4): -1.1290776
• Log P: 1.8440201
• 摩尔折射率: 126.2632 cm^3
• 极化性: 49.35935 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 11