1-({[(2R)-1,1-diphenylpropan-2-yl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 519185
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: [C@H](NC(=O)CN1CCC(C(=O)N)CC1)(C(c1ccccc1)c1ccccc1)C
• Canonical SMILES: C[C@H](C(c1ccccc1)c1ccccc1)NC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C23H29N3O2/c1-17(25-21(27)16-26-14-12-20(13-15-26)23(24)28)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,22H,12-16H2,1H3,(H2,24,28)(H,25,27)/t17-/m1/s1
• InChIKey: ZVXUPSDUKFMCJO-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(2R)-1,1-diphenylpropan-2-yl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(2R)-1,1-diphenylpropan-2-yl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[(1R)-1-methyl-2,2-diphenylethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.474105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28267163
• LogD (pH = 7.4): 1.9223017
• Log P: 2.2795403
• 摩尔折射率: 111.3487 cm^3
• 极化性: 43.399437 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.41
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7