4-hydroxy-1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)piperidine-4-carboxamide

• ChemBase编号: 721744
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: C1(C(=O)NCCCSCc2cc(ccc2)C)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C18H28N2O2S/c1-15-5-3-6-16(13-15)14-23-12-4-9-19-17(21)18(22)7-10-20(2)11-8-18/h3,5-6,13,22H,4,7-12,14H2,1-2H3,(H,19,21)
• InChIKey: HMXGGGIDQNVYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)piperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)piperidine-4-carboxamide
• 别名: 4-hydroxy-1-methyl-N-{3-[(3-methylbenzyl)thio]propyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.736838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9952166
• LogD (pH = 7.4): 0.77238935
• Log P: 1.7734458
• 摩尔折射率: 98.096 cm^3
• 极化性: 38.03619 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7