4-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)thiomorpholine

• ChemBase编号: 434939
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: c1(C(=O)N2CCSCC2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCSCC1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O2S/c1-18-2-3-22(21(16-18)23(27)26-12-14-29-15-13-26)28-20-6-10-25(11-7-20)17-19-4-8-24-9-5-19/h2-5,8-9,16,20H,6-7,10-15,17H2,1H3
• InChIKey: UKHBQLMYWUWNMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)thiomorpholine
• IUPAC传统名: 4-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)thiomorpholine
• 别名: 4-(5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.079200566
• LogD (pH = 7.4): 1.8416559
• Log P: 2.521754
• 摩尔折射率: 119.7011 cm^3
• 极化性: 45.840466 Å^3
• 极化表面积: 45.67 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: 2.58
• LOG S: -3.65
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5