N-cyclopentyl-4-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 447883
• 分子式: C29H37N5O
• 平均质量: 471.63698
• 单一同位素质量: 471.29981083
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NC(CCn3cncc3)c3ccccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC(c1ccccc1)CCn1cncc1)NC1CCCC1
• InChI: InChI=1S/C29H37N5O/c35-29(32-25-8-4-5-9-25)24-10-12-27(13-11-24)34-19-14-26(15-20-34)31-28(23-6-2-1-3-7-23)16-18-33-21-17-30-22-33/h1-3,6-7,10-13,17,21-22,25-26,28,31H,4-5,8-9,14-16,18-20H2,(H,32,35)
• InChIKey: MKFMLVJVTLZBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{[3-(imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16021967
• LogD (pH = 7.4): 1.4222153
• Log P: 3.9051929
• 摩尔折射率: 142.12 cm^3
• 极化性: 54.24176 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.09
• LOG S: -6.68
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9