1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}azepan-2-one

• ChemBase编号: 724312
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C(=O)CCCCC1)CC(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCCCCC1=O)CC1CC1
• InChI: InChI=1S/C18H30N2O3/c21-14-18(11-15-6-7-15)8-4-10-20(13-18)17(23)12-19-9-3-1-2-5-16(19)22/h15,21H,1-14H2
• InChIKey: AJPJWUVIGWHAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}azepan-2-one
• IUPAC传统名: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}azepan-2-one
• 别名: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2-azepanone

理论计算性质

JChem

• Acid pKa: 15.069961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67659605
• LogD (pH = 7.4): 0.6765961
• Log P: 0.6765961
• 摩尔折射率: 88.7916 cm^3
• 极化性: 34.749237 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.61
• LOG S: -2.93
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5