N-[4-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 645902
• 分子式: C24H34N4OS
• 平均质量: 426.61796
• 单一同位素质量: 426.24533273
• SMILES: C(=O)(Nc1ccc(N2CCC(CC2)NCCCc2c(ncs2)C)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCCCc1scnc1C
• InChI: InChI=1S/C24H34N4OS/c1-18-23(30-17-26-18)7-4-14-25-20-12-15-28(16-13-20)22-10-8-21(9-11-22)27-24(29)19-5-2-3-6-19/h8-11,17,19-20,25H,2-7,12-16H2,1H3,(H,27,29)
• InChIKey: KTIDYXICFWZIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77909935
• LogD (pH = 7.4): 1.3751806
• Log P: 4.011997
• 摩尔折射率: 125.8138 cm^3
• 极化性: 47.55783 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -6.18
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8