N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 385606
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1)C)Cn1cccn1
• InChI: InChI=1S/C28H32N4O4/c1-30(27(33)20-32-13-5-12-29-32)24(18-21-6-3-2-4-7-21)22-10-14-31(15-11-22)28(34)23-8-9-25-26(19-23)36-17-16-35-25/h2-9,12-13,19,22,24H,10-11,14-18,20H2,1H3
• InChIKey: ZUWGJNIYVDCLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6738958
• LogD (pH = 7.4): 2.674007
• Log P: 2.6740084
• 摩尔折射率: 147.8676 cm^3
• 极化性: 52.36673 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.52
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7