1-(3-methoxyphenyl)-4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-2-one

• ChemBase编号: 356567
• 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)CCC2N(C)CCCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CCC1CCCCN1C
• InChI: InChI=1S/C20H29N3O3/c1-21-11-4-3-6-16(21)9-10-19(24)22-12-13-23(20(25)15-22)17-7-5-8-18(14-17)26-2/h5,7-8,14,16H,3-4,6,9-13,15H2,1-2H3
• InChIKey: YQSGMQRFSXOGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[3-(1-methyl-2-piperidinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.297952
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1640635
• LogD (pH = 7.4): -0.7995792
• Log P: 1.1915245
• 摩尔折射率: 100.9269 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.43
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5