1-[(3-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-methyl-1,4-diazepane

• ChemBase编号: 439816
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(Oc2cc(CN3CCN(CCC3)C)ccc2)CC1
• Canonical SMILES: CN1CCCN(CC1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C24H35N5O2/c1-19-16-23(27(3)25-19)24(30)29-12-8-21(9-13-29)31-22-7-4-6-20(17-22)18-28-11-5-10-26(2)14-15-28/h4,6-7,16-17,21H,5,8-15,18H2,1-3H3
• InChIKey: FHANCULFTVJKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(3-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-methyl-1,4-diazepane
• 别名: 1-[3-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)benzyl]-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1826072
• LogD (pH = 7.4): -0.6114279
• Log P: 1.2511569
• 摩尔折射率: 135.7446 cm^3
• 极化性: 47.45999 Å^3
• 极化表面积: 53.84 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: 1.63
• LOG S: -2.88
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5