N-(3-{4-[(9H-fluoren-9-yl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide

• ChemBase编号: 790511
• 分子式: C28H29N3O
• 平均质量: 423.54936
• 单一同位素质量: 423.23106256
• SMILES: C1(c2c(c3c1cccc3)cccc2)NC1CCN(c2cc(NC(=O)C3CC3)ccc2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H29N3O/c32-28(19-12-13-19)30-21-6-5-7-22(18-21)31-16-14-20(15-17-31)29-27-25-10-3-1-8-23(25)24-9-2-4-11-26(24)27/h1-11,18-20,27,29H,12-17H2,(H,30,32)
• InChIKey: NDXVPEQJCYKSAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(9H-fluoren-9-yl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide
• IUPAC传统名: N-{3-[4-(9H-fluoren-9-ylamino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• 别名: N-{3-[4-(9H-fluoren-9-ylamino)-1-piperidinyl]phenyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.945212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7932141
• LogD (pH = 7.4): 3.067971
• Log P: 4.925247
• 摩尔折射率: 130.8788 cm^3
• 极化性: 51.04302 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: 4.39
• LOG S: -6.45
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5