2-methyl-4-(3-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 742478
• 分子式: C19H29NO2S
• 平均质量: 335.50406
• 单一同位素质量: 335.19190017
• SMILES: C(=O)(N1CCC(CC1)CSC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO2S/c1-19(2,22)10-7-15-5-4-6-17(13-15)18(21)20-11-8-16(9-12-20)14-23-3/h4-6,13,16,22H,7-12,14H2,1-3H3
• InChIKey: LXFDSYAZXCVLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-({4-[(methylthio)methyl]-1-piperidinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3513088
• LogD (pH = 7.4): 3.351309
• Log P: 3.351309
• 摩尔折射率: 99.3806 cm^3
• 极化性: 38.13129 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.51
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6