2-(azepan-1-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 729164
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: N1(C(=O)CN2CCCCCC2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCCCCC1)CC1CC1
• InChI: InChI=1S/C18H32N2O2/c21-15-18(12-16-6-7-16)8-5-11-20(14-18)17(22)13-19-9-3-1-2-4-10-19/h16,21H,1-15H2
• InChIKey: WFCNBSFFVRETHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: [1-(azepan-1-ylacetyl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.069978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.030751
• LogD (pH = 7.4): 0.7432166
• Log P: 1.6284963
• 摩尔折射率: 89.1661 cm^3
• 极化性: 35.0488 Å^3
• 极化表面积: 43.78 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: 2.77
• LOG S: -3.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5