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

• ChemBase编号: 334431
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(Oc2cc(CN(Cc3nocc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1nocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C23H27N3O3S/c1-17-9-13-30-22(17)23(27)26-10-6-20(7-11-26)29-21-5-3-4-18(14-21)15-25(2)16-19-8-12-28-24-19/h3-5,8-9,12-14,20H,6-7,10-11,15-16H2,1-2H3
• InChIKey: BTJCGKBNAXXNGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3219287
• LogD (pH = 7.4): 3.3965383
• Log P: 3.4616394
• 摩尔折射率: 118.9202 cm^3
• 极化性: 44.971424 Å^3
• 极化表面积: 58.81 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: 2.0
• LOG S: -3.69
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7