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

• ChemBase编号: 833863
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(CN2CC(CCC(=O)N3CCCC3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C21H29N5O/c27-20(25-13-1-2-14-25)9-8-18-6-3-12-24(16-18)17-19-7-4-15-26(19)21-22-10-5-11-23-21/h4-5,7,10-11,15,18H,1-3,6,8-9,12-14,16-17H2
• InChIKey: JPEUCDDFYUHJNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4472604
• LogD (pH = 7.4): 1.3124563
• Log P: 2.3818796
• 摩尔折射率: 117.4785 cm^3
• 极化性: 41.0707 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.84
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6