N-[4-(4-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 381553
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: C(=O)(Nc1ccc(N2CCC(NCC(COc3cc(OC)ccc3)O)CC2)cc1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)OCC(CNC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1)O
• InChI: InChI=1S/C27H37N3O4/c1-33-25-7-4-8-26(17-25)34-19-24(31)18-28-21-13-15-30(16-14-21)23-11-9-22(10-12-23)29-27(32)20-5-2-3-6-20/h4,7-12,17,20-21,24,28,31H,2-3,5-6,13-16,18-19H2,1H3,(H,29,32)
• InChIKey: CCRDXHQCLHIVTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.073946
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.29791036
• LogD (pH = 7.4): 1.3359133
• Log P: 3.4877353
• 摩尔折射率: 135.0851 cm^3
• 极化性: 51.92262 Å^3
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.5
• LOG S: -5.24
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 9