1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 696694
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-16(24)22-11-12-23(14-19(25)13-22)20(26)15-21-9-7-18(8-10-21)17-5-3-2-4-6-17/h2-6,18-19,25H,7-15H2,1H3
• InChIKey: YYXDCKWDYDMFCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 1-acetyl-4-[(4-phenyl-1-piperidinyl)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.478273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.152299
• LogD (pH = 7.4): -0.4486413
• Log P: 0.023430467
• 摩尔折射率: 100.7577 cm^3
• 极化性: 39.143322 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.38
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3