3-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 352799
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCN(C2CCCCC2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCN(CC1)C1CCCCC1)CC1CC1
• InChI: InChI=1S/C21H37N3O2/c25-20-21(26,10-4-12-24(20)16-18-8-9-18)17-22-11-5-13-23(15-14-22)19-6-2-1-3-7-19/h18-19,26H,1-17H2
• InChIKey: ZSYSQMSJXGFFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-1-(cyclopropylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1362407
• LogD (pH = 7.4): -0.86017996
• Log P: 1.7990991
• 摩尔折射率: 105.1033 cm^3
• 极化性: 41.372246 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -1.97
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5