methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl][(3-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 511097
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(Oc2cc(CN(Cc3nonc3C)C)ccc2)CC1
• Canonical SMILES: CN(Cc1nonc1C)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C22H27N5O3S/c1-15-20(25-30-24-15)13-26(3)12-17-5-4-6-19(11-17)29-18-7-9-27(10-8-18)22(28)21-14-31-16(2)23-21/h4-6,11,14,18H,7-10,12-13H2,1-3H3
• InChIKey: KGPSJQGPZOISQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl][(3-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl][(3-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• 别名: N-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[3-({1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}oxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.578694
• LogD (pH = 7.4): 1.5142024
• Log P: 1.5587145
• 摩尔折射率: 119.7863 cm^3
• 极化性: 45.03127 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.24
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7