3-methyl-1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)butan-1-ol

• ChemBase编号: 381039
• 分子式: C18H29NOS
• 平均质量: 307.49396
• 单一同位素质量: 307.19698555
• SMILES: N1(Cc2cc(SC)ccc2)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C18H29NOS/c1-14(2)11-18(20)16-7-9-19(10-8-16)13-15-5-4-6-17(12-15)21-3/h4-6,12,14,16,18,20H,7-11,13H2,1-3H3
• InChIKey: YDUZWGHKKJKDJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1795378
• LogD (pH = 7.4): 2.941742
• Log P: 3.9922051
• 摩尔折射率: 93.9943 cm^3
• 极化性: 36.91502 Å^3
• 极化表面积: 23.47 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: 3.82
• LOG S: -3.7
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6