1-{1-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl}-1,4-diazepan-5-one

• ChemBase编号: 583646
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCC(N2CCC(=O)NCC2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)C(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C21H32N4O2/c1-16-5-4-6-17(15-16)20(23(2)3)21(27)25-11-7-18(8-12-25)24-13-9-19(26)22-10-14-24/h4-6,15,18,20H,7-14H2,1-3H3,(H,22,26)
• InChIKey: UOGFUXZFAMWBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{1-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl}-1,4-diazepan-5-one
• 别名: 1-{1-[(dimethylamino)(3-methylphenyl)acetyl]-4-piperidinyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.42377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2322206
• LogD (pH = 7.4): -0.9630112
• Log P: 0.7454238
• 摩尔折射率: 108.0724 cm^3
• 极化性: 41.882343 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.82
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4