2-cyclopentyl-N-[3-(4-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 505287
• 分子式: C28H37N5O
• 平均质量: 459.62628
• 单一同位素质量: 459.29981083
• SMILES: c1(nc2c(n1C)cccc2)CCNC1CCN(c2cc(NC(=O)CC3CCCC3)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCCc1nc2c(n1C)cccc2)CC1CCCC1
• InChI: InChI=1S/C28H37N5O/c1-32-26-12-5-4-11-25(26)31-27(32)13-16-29-22-14-17-33(18-15-22)24-10-6-9-23(20-24)30-28(34)19-21-7-2-3-8-21/h4-6,9-12,20-22,29H,2-3,7-8,13-19H2,1H3,(H,30,34)
• InChIKey: JAOYMMPFXBMWFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88299733
• LogD (pH = 7.4): 2.0366714
• Log P: 4.3648796
• 摩尔折射率: 139.1285 cm^3
• 极化性: 54.144806 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.08
• LOG S: -7.03
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8