2-methoxy-1-[4-(3-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 715612
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)CC(NCC1)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-25-14-18(23)21-10-7-16(8-11-21)19(24)22-12-9-20-17(13-22)15-5-3-2-4-6-15/h2-6,16-17,20H,7-14H2,1H3
• InChIKey: WRNQWGQBELDJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-(3-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-(3-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-{[1-(methoxyacetyl)piperidin-4-yl]carbonyl}-3-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5024323
• LogD (pH = 7.4): -0.011977929
• Log P: 0.20477425
• 摩尔折射率: 95.7484 cm^3
• 极化性: 37.449203 Å^3
• 极化表面积: 61.88 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: 0.69
• LOG S: -2.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4