N-[4-(4-{[(6-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 622298
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C(=O)(Nc1ccc(N2CCC(NCc3nc(ccc3)C)CC2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCc1cccc(n1)C
• InChI: InChI=1S/C24H32N4O/c1-18-5-4-8-22(26-18)17-25-20-13-15-28(16-14-20)23-11-9-21(10-12-23)27-24(29)19-6-2-3-7-19/h4-5,8-12,19-20,25H,2-3,6-7,13-17H2,1H3,(H,27,29)
• InChIKey: AHTWXJLMSGQGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(6-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{[(6-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{[(6-methyl-2-pyridinyl)methyl]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): 0.49633402
• LogD (pH = 7.4): 2.153933
• Log P: 3.3513346
• 摩尔折射率: 118.6322 cm^3
• 极化性: 45.300877 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -5.8
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6