N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 413798
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc4c(OCC4)cc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1ccc2c(c1)CCO2)Cc1ccccc1)C
• InChI: InChI=1S/C28H34N4O2/c1-30-14-12-25(29-30)28(33)31(2)26(19-21-6-4-3-5-7-21)23-10-15-32(16-11-23)20-22-8-9-27-24(18-22)13-17-34-27/h3-9,12,14,18,23,26H,10-11,13,15-17,19-20H2,1-2H3
• InChIKey: PKHZLHIXDUMKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.321503
• LogD (pH = 7.4): 3.0595088
• Log P: 4.2519474
• 摩尔折射率: 147.1535 cm^3
• 极化性: 51.8532 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.64
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7