N-cyclopentyl-4-{4-[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 324045
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(N(Cc3occc3)CC#C)CC2)cc1
• Canonical SMILES: C#CCN(C1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1)Cc1ccco1
• InChI: InChI=1S/C25H31N3O2/c1-2-15-28(19-24-8-5-18-30-24)23-13-16-27(17-14-23)22-11-9-20(10-12-22)25(29)26-21-6-3-4-7-21/h1,5,8-12,18,21,23H,3-4,6-7,13-17,19H2,(H,26,29)
• InChIKey: ITLNCMUWDKNYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{4-[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-cyclopentyl-4-{4-[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]piperidin-1-yl}benzamide
• 别名: N-cyclopentyl-4-{4-[(2-furylmethyl)(2-propyn-1-yl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.793375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.067321
• LogD (pH = 7.4): 2.833443
• Log P: 3.5499167
• 摩尔折射率: 120.9097 cm^3
• 极化性: 45.50797 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.26
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8