ethyl 4-[4-(4-{[(3S)-2-oxoazepan-3-yl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 616136
• 分子式: C25H37N5O4
• 平均质量: 471.59238
• 单一同位素质量: 471.28455469
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(N[C@@H]3C(=O)NCCCC3)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H37N5O4/c1-2-34-25(33)30-17-15-29(16-18-30)24(32)19-6-8-21(9-7-19)28-13-10-20(11-14-28)27-22-5-3-4-12-26-23(22)31/h6-9,20,22,27H,2-5,10-18H2,1H3,(H,26,31)/t22-/m0/s1
• InChIKey: JTSRXXCBTXNBEX-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[(3S)-2-oxoazepan-3-yl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[(3S)-2-oxoazepan-3-yl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[(3S)-2-oxo-3-azepanyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.329689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0727465
• LogD (pH = 7.4): -0.72621757
• Log P: 1.0301925
• 摩尔折射率: 130.8991 cm^3
• 极化性: 49.9283 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.84
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4