ethyl 4-(4-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate

• ChemBase编号: 329197
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(N(Cc3nocc3)C)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N(Cc1ccon1)C
• InChI: InChI=1S/C24H33N5O4/c1-3-32-24(31)29-15-13-28(14-16-29)23(30)19-4-6-22(7-5-19)27-11-8-21(9-12-27)26(2)18-20-10-17-33-25-20/h4-7,10,17,21H,3,8-9,11-16,18H2,1-2H3
• InChIKey: HDUAPMHQLNQHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{4-[methyl(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[(3-isoxazolylmethyl)(methyl)amino]-1-piperidinyl}benzoyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47427925
• LogD (pH = 7.4): 1.2053208
• Log P: 1.6266917
• 摩尔折射率: 127.0354 cm^3
• 极化性: 47.662384 Å^3
• 极化表面积: 82.36 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: 0
• Log P: 2.34
• LOG S: -3.99
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5