N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 782120
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc4c(OCCO4)cc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1)C
• InChI: InChI=1S/C28H32N4O4/c1-30-13-12-23(29-30)28(34)31(2)24(18-20-6-4-3-5-7-20)21-10-14-32(15-11-21)27(33)22-8-9-25-26(19-22)36-17-16-35-25/h3-9,12-13,19,21,24H,10-11,14-18H2,1-2H3
• InChIKey: ZKHBXNLXYATCEH-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,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2394567
• LogD (pH = 7.4): 3.239458
• Log P: 3.239458
• 摩尔折射率: 148.6672 cm^3
• 极化性: 52.083317 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -5.22
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6