N-[2-(1H-imidazol-4-yl)ethyl]-4-(piperidin-3-ylmethyl)benzamide

• ChemBase编号: 642635
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(c[nH]c1)CCNC(=O)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H24N4O/c23-18(21-9-7-17-12-20-13-22-17)16-5-3-14(4-6-16)10-15-2-1-8-19-11-15/h3-6,12-13,15,19H,1-2,7-11H2,(H,20,22)(H,21,23)
• InChIKey: VYFVMJLBVRNROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(piperidin-3-ylmethyl)benzamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(piperidin-3-ylmethyl)benzamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(3-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.098956
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.416395
• LogD (pH = 7.4): -1.1142488
• Log P: 1.5996372
• 摩尔折射率: 91.7227 cm^3
• 极化性: 35.01885 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.5
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6