N-[2-({1-[1-(3-phenylpropyl)piperidin-4-yl]piperidin-4-yl}formamido)ethyl]acetamide

• ChemBase编号: 506241
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCCNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCCNC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C24H38N4O2/c1-20(29)25-13-14-26-24(30)22-9-18-28(19-10-22)23-11-16-27(17-12-23)15-5-8-21-6-3-2-4-7-21/h2-4,6-7,22-23H,5,8-19H2,1H3,(H,25,29)(H,26,30)
• InChIKey: MAWWZVULOFLWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({1-[1-(3-phenylpropyl)piperidin-4-yl]piperidin-4-yl}formamido)ethyl]acetamide
• IUPAC传统名: N-[2-({1-[1-(3-phenylpropyl)piperidin-4-yl]piperidin-4-yl}formamido)ethyl]acetamide
• 别名: N-[2-(acetylamino)ethyl]-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.480552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3042946
• LogD (pH = 7.4): -1.7867123
• Log P: 1.1863855
• 摩尔折射率: 121.9022 cm^3
• 极化性: 47.41549 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.53
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9