N-(1-carbamoylcyclopentyl)-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 548667
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C19H27N3O2/c20-18(24)19(10-2-3-11-19)21-17(23)16-8-6-15(7-9-16)14-22-12-4-1-5-13-22/h6-9H,1-5,10-14H2,(H2,20,24)(H,21,23)
• InChIKey: XNEBDPTWXSXCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.975309
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0798593
• LogD (pH = 7.4): 0.5377658
• Log P: 2.0932148
• 摩尔折射率: 95.0776 cm^3
• 极化性: 36.530693 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.51
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5