N-cyclopropyl-1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 411089
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(Cc3cc(c(cc3)O)OCC)CC2)CC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1
• InChI: InChI=1S/C23H35N3O3/c1-2-29-22-15-17(3-6-21(22)27)16-25-11-9-20(10-12-25)26-13-7-18(8-14-26)23(28)24-19-4-5-19/h3,6,15,18-20,27H,2,4-5,7-14,16H2,1H3,(H,24,28)
• InChIKey: ISQQZJVENLPVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(3-ethoxy-4-hydroxybenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.21868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6909328
• LogD (pH = 7.4): -0.6952495
• Log P: 1.2115326
• 摩尔折射率: 115.5565 cm^3
• 极化性: 44.98781 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.83
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5