4-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 757445
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CN(C(=O)CN2[C@@H](CCC[C@@H]2C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C20H29N3O3/c1-15-6-4-7-16(2)23(15)14-19(24)21-10-11-22(20(25)13-21)17-8-5-9-18(12-17)26-3/h5,8-9,12,15-16H,4,6-7,10-11,13-14H2,1-3H3/t15-,16+
• InChIKey: OFYLOTOOGXYEMV-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-{[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]acetyl}-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296386
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.94976896
• LogD (pH = 7.4): 0.8034523
• Log P: 1.4392335
• 摩尔折射率: 100.6399 cm^3
• 极化性: 39.262848 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.92
• LOG S: -4.32
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4