4-(piperidin-1-ylmethyl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}benzamide

• ChemBase编号: 579434
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C2(CNC(=O)c3ccc(CN4CCCCC4)cc3)CCCC2)CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C23H35N3O/c27-22(24-19-23(12-2-3-13-23)26-16-6-7-17-26)21-10-8-20(9-11-21)18-25-14-4-1-5-15-25/h8-11H,1-7,12-19H2,(H,24,27)
• InChIKey: VZLBUVXEPOECHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}benzamide
• IUPAC传统名: 4-(piperidin-1-ylmethyl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}benzamide
• 别名: 4-(1-piperidinylmethyl)-N-{[1-(1-pyrrolidinyl)cyclopentyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.910889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9750254
• LogD (pH = 7.4): 0.023101183
• Log P: 3.5422378
• 摩尔折射率: 112.5807 cm^3
• 极化性: 43.50463 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.18
• LOG S: -4.61
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6