1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-(phenoxymethyl)-1H-1,3-benzodiazole

• ChemBase编号: 665518
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(nc3c2cccc3)COc2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCC(CC1)n1c(COc2ccccc2)nc2c1cccc2)C
• InChI: InChI=1S/C25H27N5O2/c1-18-16-23(28(2)27-18)25(31)29-14-12-19(13-15-29)30-22-11-7-6-10-21(22)26-24(30)17-32-20-8-4-3-5-9-20/h3-11,16,19H,12-15,17H2,1-2H3
• InChIKey: MOCHDPCMHIETQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-(phenoxymethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-2-(phenoxymethyl)-1,3-benzodiazole
• 别名: 1-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-(phenoxymethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6645992
• LogD (pH = 7.4): 2.7096467
• Log P: 2.7102547
• 摩尔折射率: 134.0332 cm^3
• 极化性: 47.999886 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -6.61
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5