N-[4-(4-{[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 639087
• 分子式: C28H39N5O2
• 平均质量: 477.64156
• 单一同位素质量: 477.31037551
• SMILES: C(=O)(Nc1ccc(N2CCC(NCC(N3CCOCC3)c3ccncc3)CC2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C28H39N5O2/c34-28(23-3-1-2-4-23)31-25-5-7-26(8-6-25)32-15-11-24(12-16-32)30-21-27(22-9-13-29-14-10-22)33-17-19-35-20-18-33/h5-10,13-14,23-24,27,30H,1-4,11-12,15-21H2,(H,31,34)
• InChIKey: CFVXGJVBASQAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22024342
• LogD (pH = 7.4): 0.82372695
• Log P: 2.9984035
• 摩尔折射率: 141.3267 cm^3
• 极化性: 54.224625 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.85
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8