3-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide

• ChemBase编号: 543894
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: n1(c(CN2CC(CCC(=O)NC3CC3)CCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C21H27ClN4O/c22-17-6-9-20(23-13-17)26-12-2-4-19(26)15-25-11-1-3-16(14-25)5-10-21(27)24-18-7-8-18/h2,4,6,9,12-13,16,18H,1,3,5,7-8,10-11,14-15H2,(H,24,27)
• InChIKey: SJHICUJIPPSPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide
• IUPAC传统名: 3-(1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide
• 别名: 3-(1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.9057255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54652905
• LogD (pH = 7.4): 2.2930424
• Log P: 3.4435246
• 摩尔折射率: 118.6031 cm^3
• 极化性: 41.981686 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7