N-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}phenyl)cyclopentanecarboxamide

• ChemBase编号: 685339
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: C(=O)(Nc1ccc(N2CCC(NC3Cc4c(C3)cccc4)CC2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33N3O/c30-26(19-5-1-2-6-19)28-22-9-11-25(12-10-22)29-15-13-23(14-16-29)27-24-17-20-7-3-4-8-21(20)18-24/h3-4,7-12,19,23-24,27H,1-2,5-6,13-18H2,(H,28,30)
• InChIKey: DFQBKOYEISFUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}phenyl)cyclopentanecarboxamide
• IUPAC传统名: N-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]phenyl}cyclopentanecarboxamide
• 别名: N-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)-1-piperidinyl]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5137982
• LogD (pH = 7.4): 2.1228864
• Log P: 4.7444816
• 摩尔折射率: 124.4546 cm^3
• 极化性: 47.248783 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.13
• LOG S: -6.3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5