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

• ChemBase编号: 616367
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NC3c4c(CCC3)cccc4)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C29H38N4O3/c1-2-36-29(35)33-20-18-32(19-21-33)28(34)23-10-12-25(13-11-23)31-16-14-24(15-17-31)30-27-9-5-7-22-6-3-4-8-26(22)27/h3-4,6,8,10-13,24,27,30H,2,5,7,9,14-21H2,1H3
• InChIKey: MZPITJXRPMXQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)piperidin-1-yl]benzoyl}piperazine-1-carboxylate
• 别名: ethyl 4-{4-[4-(1,2,3,4-tetrahydro-1-naphthalenylamino)-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): 0.5681083
• LogD (pH = 7.4): 1.287192
• Log P: 3.7864194
• 摩尔折射率: 143.0027 cm^3
• 极化性: 54.517773 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -6.97
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4