ethyl 4-[4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 373859
• 分子式: C26H33ClN4O3
• 平均质量: 485.01822
• 单一同位素质量: 484.22411862
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NCc3cc(Cl)ccc3)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C26H33ClN4O3/c1-2-34-26(33)31-16-14-30(15-17-31)25(32)21-6-8-24(9-7-21)29-12-10-23(11-13-29)28-19-20-4-3-5-22(27)18-20/h3-9,18,23,28H,2,10-17,19H2,1H3
• InChIKey: MFTWDYRYRJSDHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21879177
• LogD (pH = 7.4): 1.2601408
• Log P: 3.4016712
• 摩尔折射率: 135.6257 cm^3
• 极化性: 51.674 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -7.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5