methyl (2S,3S)-2-({1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}amino)-3-methylpentanoate

• ChemBase编号: 725449
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(N[C@H](C(=O)OC)[C@H](CC)C)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N[C@H](C(=O)OC)[C@H](CC)C
• InChI: InChI=1S/C25H40N4O3/c1-5-19(3)23(25(31)32-4)26-21-11-13-28(14-12-21)22-9-7-20(8-10-22)24(30)29-17-15-27(6-2)16-18-29/h7-10,19,21,23,26H,5-6,11-18H2,1-4H3/t19-,23-/m0/s1
• InChIKey: GAQVPNZQWIHBIW-CVDCTZTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-({1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}amino)-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-({1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}amino)-3-methylpentanoate
• 别名: methyl N-(1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-4-piperidinyl)-L-isoleucinate

理论计算性质

JChem

• LogD (pH = 7.4): 2.400524
• Log P: 2.7516732
• 摩尔折射率: 129.2577 cm^3
• 极化性: 49.806953 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43842888

Provided by Chembridge

• Log P: 3.67
• LOG S: -3.75
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1