2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 438913
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C18H25N3O2/c1-2-7-18(12-22)8-4-9-21(11-18)17-14(16(19)23)10-13-5-3-6-15(13)20-17/h2,10,22H,1,3-9,11-12H2,(H2,19,23)
• InChIKey: MUONHZOVOYULMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4784133
• LogD (pH = 7.4): 2.0709977
• Log P: 2.0880346
• 摩尔折射率: 92.2115 cm^3
• 极化性: 34.271076 Å^3
• 极化表面积: 79.45 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: 2.04
• LOG S: -3.24
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5