ethyl 4-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate

• ChemBase编号: 429024
• 分子式: C24H36N4O5
• 平均质量: 460.56644
• 单一同位素质量: 460.26857027
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NCC3OCCOC3)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC1OCCOC1
• InChI: InChI=1S/C24H36N4O5/c1-2-32-24(30)28-13-11-27(12-14-28)23(29)19-3-5-21(6-4-19)26-9-7-20(8-10-26)25-17-22-18-31-15-16-33-22/h3-6,20,22,25H,2,7-18H2,1H3
• InChIKey: NDQPLKIHADUFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]-1-piperidinyl}benzoyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.331519
• LogD (pH = 7.4): -1.4046211
• Log P: 0.8674444
• 摩尔折射率: 125.9965 cm^3
• 极化性: 48.274906 Å^3
• 极化表面积: 83.58 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.39
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 5