N-(1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 443453
• 分子式: C27H31ClN4O3
• 平均质量: 495.01304
• 单一同位素质量: 494.20846855
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(cc4c(c3)OCO4)Cl)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1cc2OCOc2cc1Cl)Cc1ccccc1)C
• InChI: InChI=1S/C27H31ClN4O3/c1-30-11-10-23(29-30)27(33)31(2)24(14-19-6-4-3-5-7-19)20-8-12-32(13-9-20)17-21-15-25-26(16-22(21)28)35-18-34-25/h3-7,10-11,15-16,20,24H,8-9,12-14,17-18H2,1-2H3
• InChIKey: ACGSVGLTOUCARZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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): 2.6458867
• LogD (pH = 7.4): 4.2658257
• Log P: 4.597008
• 摩尔折射率: 147.9524 cm^3
• 极化性: 52.63526 Å^3
• 极化表面积: 59.83 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: 3.92
• LOG S: -4.41
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7