4-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)thiomorpholine

• ChemBase编号: 398465
• 分子式: C22H34N4OS
• 平均质量: 402.59656
• 单一同位素质量: 402.24533273
• SMILES: C(=O)(N1CCSCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(N1CCSCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H34N4OS/c1-18-3-2-4-20(23-18)17-24-9-7-21(8-10-24)25-11-5-19(6-12-25)22(27)26-13-15-28-16-14-26/h2-4,19,21H,5-17H2,1H3
• InChIKey: AOLJFGGGAQYMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)thiomorpholine
• IUPAC传统名: 4-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)thiomorpholine
• 别名: 1'-[(6-methyl-2-pyridinyl)methyl]-4-(4-thiomorpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0008037
• LogD (pH = 7.4): -1.3135338
• Log P: 1.0112972
• 摩尔折射率: 117.3218 cm^3
• 极化性: 45.79745 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.93
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4