1-[2-methoxy-5-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 602740
• 分子式: C19H32N2O3S
• 平均质量: 368.53398
• 单一同位素质量: 368.21336389
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCSC)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCSC
• InChI: InChI=1S/C19H32N2O3S/c1-23-18-7-6-16(13-20-8-11-25-2)12-19(18)24-15-17(22)14-21-9-4-3-5-10-21/h6-7,12,17,20,22H,3-5,8-11,13-15H2,1-2H3
• InChIKey: TVUQEGCEGCGKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({[2-(methylthio)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8803487
• LogD (pH = 7.4): -0.8197791
• Log P: 2.247297
• 摩尔折射率: 105.4819 cm^3
• 极化性: 41.622288 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.48
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9