N-[4-(4-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 354430
• 分子式: C28H44N4O2
• 平均质量: 468.67456
• 单一同位素质量: 468.34642667
• SMILES: N1(c2ccc(NC(=O)C3CCCC3)cc2)CCC(N2CCC(C(N3CCOCC3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C28H44N4O2/c1-22(30-18-20-34-21-19-30)23-10-14-31(15-11-23)27-12-16-32(17-13-27)26-8-6-25(7-9-26)29-28(33)24-4-2-3-5-24/h6-9,22-24,27H,2-5,10-21H2,1H3,(H,29,33)
• InChIKey: RGDGVHBUTZLZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-(4-{4-[1-(4-morpholinyl)ethyl]-1,4'-bipiperidin-1'-yl}phenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2317436
• LogD (pH = 7.4): 0.57619435
• Log P: 3.700221
• 摩尔折射率: 141.1643 cm^3
• 极化性: 54.014088 Å^3
• 极化表面积: 48.05 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: 3.56
• LOG S: -4.59
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6