N-cyclopentyl-4-(4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 534893
• 分子式: C28H37N5O
• 平均质量: 459.62628
• 单一同位素质量: 459.29981083
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C28H37N5O/c1-3-24(27-31-25-13-8-19(2)18-26(25)32-27)29-22-14-16-33(17-15-22)23-11-9-20(10-12-23)28(34)30-21-6-4-5-7-21/h8-13,18,21-22,24,29H,3-7,14-17H2,1-2H3,(H,30,34)(H,31,32)
• InChIKey: HIICHYVEDOWRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-(4-{[1-(5-methyl-1H-benzimidazol-2-yl)propyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.6766405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9961938
• LogD (pH = 7.4): 3.6471088
• Log P: 4.842672
• 摩尔折射率: 137.9405 cm^3
• 极化性: 54.01295 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 4.83
• LOG S: -6.96
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6