2-methoxy-1-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 784350
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCN(CC1c1ccccc1)C
• InChI: InChI=1S/C20H29N3O3/c1-21-12-13-23(18(14-21)16-6-4-3-5-7-16)20(25)17-8-10-22(11-9-17)19(24)15-26-2/h3-7,17-18H,8-15H2,1-2H3
• InChIKey: WRDYJTXIIKGUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-4-methyl-2-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8765546
• LogD (pH = 7.4): 0.45514768
• Log P: 0.5878222
• 摩尔折射率: 101.0431 cm^3
• 极化性: 39.288403 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: 1.16
• LOG S: -2.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4