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

• ChemBase编号: 459072
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(cc2)OCC)CCC1)NC1CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C23H35N3O2/c1-2-28-22-9-5-18(6-10-22)16-25-14-11-21(12-15-25)26-13-3-4-19(17-26)23(27)24-20-7-8-20/h5-6,9-10,19-21H,2-4,7-8,11-17H2,1H3,(H,24,27)
• InChIKey: MDRPNYUAZOXWIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.67
• LOG S: -2.88
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.5682695
• LogD (pH = 7.4): -0.48214498
• Log P: 2.2519014
• 摩尔折射率: 113.4216 cm^3
• 极化性: 44.387863 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.907322
• 质子受体: 4
• 质子供体: 1