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

• ChemBase编号: 749119
• 分子式: C23H35N3OS
• 平均质量: 401.6085
• 单一同位素质量: 401.25008376
• SMILES: C(=O)(N1CCSCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCSCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H35N3OS/c1-19-4-2-3-5-21(19)18-24-10-8-22(9-11-24)25-12-6-20(7-13-25)23(27)26-14-16-28-17-15-26/h2-5,20,22H,6-18H2,1H3
• InChIKey: LFTNETGJQGUHIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7687612
• LogD (pH = 7.4): -0.23690575
• Log P: 2.5295491
• 摩尔折射率: 120.4506 cm^3
• 极化性: 46.707306 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.29
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4