1-methyl-4-[(3-{[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-1,4-diazepane

• ChemBase编号: 657594
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(Oc2cc(CN3CCN(CCC3)C)ccc2)CC1
• Canonical SMILES: CN1CCCN(CC1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C24H33N3O2S/c1-19-9-16-30-23(19)24(28)27-12-7-21(8-13-27)29-22-6-3-5-20(17-22)18-26-11-4-10-25(2)14-15-26/h3,5-6,9,16-17,21H,4,7-8,10-15,18H2,1-2H3
• InChIKey: QHXVVPRPAQLILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(3-{[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[(3-{[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-1,4-diazepane
• 别名: 1-methyl-4-[3-({1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}oxy)benzyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23541535
• LogD (pH = 7.4): 1.3356451
• Log P: 3.1982284
• 摩尔折射率: 124.3033 cm^3
• 极化性: 47.545807 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.97
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5