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

• ChemBase编号: 495168
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NCc3ccncc3)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccncc1
• InChI: InChI=1S/C25H33N5O3/c1-2-33-25(32)30-17-15-29(16-18-30)24(31)21-3-5-23(6-4-21)28-13-9-22(10-14-28)27-19-20-7-11-26-12-8-20/h3-8,11-12,22,27H,2,9-10,13-19H2,1H3
• InChIKey: FBMJMXKYXQNXRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5797769
• LogD (pH = 7.4): -0.41418633
• Log P: 1.579954
• 摩尔折射率: 128.664 cm^3
• 极化性: 48.906483 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.53
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5