3-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 476464
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(c(CN2CC(CCC(=O)N3CCCC3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C22H30N4O/c27-22(25-13-1-2-14-25)10-9-19-6-4-12-24(17-19)18-21-8-5-15-26(21)20-7-3-11-23-16-20/h3,5,7-8,11,15-16,19H,1-2,4,6,9-10,12-14,17-18H2
• InChIKey: FCOBVNVBPLWYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-[2-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)-1H-pyrrol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6761331
• LogD (pH = 7.4): 1.1586832
• Log P: 2.4089315
• 摩尔折射率: 118.7113 cm^3
• 极化性: 42.64462 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6