N-[4-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 465285
• 分子式: C28H34N4OS
• 平均质量: 474.66076
• 单一同位素质量: 474.24533273
• SMILES: n1c(csc1CCNC1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C28H34N4OS/c33-28(22-8-4-5-9-22)30-24-10-12-25(13-11-24)32-18-15-23(16-19-32)29-17-14-27-31-26(20-34-27)21-6-2-1-3-7-21/h1-3,6-7,10-13,20,22-23,29H,4-5,8-9,14-19H2,(H,30,33)
• InChIKey: MFJOSQHGCGYHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1558917
• LogD (pH = 7.4): 3.1091814
• Log P: 5.3582125
• 摩尔折射率: 140.7188 cm^3
• 极化性: 54.932026 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.69
• LOG S: -7.52
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8