1-[4-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 568855
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3cocc3)C)ccc2)CC1)Cn1ncnc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1cncn1
• InChI: InChI=1S/C22H27N5O3/c1-25(13-19-7-10-29-15-19)12-18-3-2-4-21(11-18)30-20-5-8-26(9-6-20)22(28)14-27-17-23-16-24-27/h2-4,7,10-11,15-17,20H,5-6,8-9,12-14H2,1H3
• InChIKey: MUMXBTJZMYAIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: (3-furylmethyl)methyl(3-{[1-(1H-1,2,4-triazol-1-ylacetyl)-4-piperidinyl]oxy}benzyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99783427
• LogD (pH = 7.4): 0.735932
• Log P: 1.2913057
• 摩尔折射率: 125.4886 cm^3
• 极化性: 43.41193 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.31
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 8