1-{3-[4-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 718276
• 分子式: C21H29ClN2O4S
• 平均质量: 440.98396
• 单一同位素质量: 440.1536561
• SMILES: s1c(ccc1CNCc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC)Cl
• Canonical SMILES: COc1cc(CNCc2ccc(s2)Cl)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H29ClN2O4S/c1-27-20-10-15(11-23-12-18-3-5-21(22)29-18)2-4-19(20)28-14-17(26)13-24-8-6-16(25)7-9-24/h2-5,10,16-17,23,25-26H,6-9,11-14H2,1H3
• InChIKey: VQRFAZPYJDLBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[4-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-{3-[4-({[(5-chloro-2-thienyl)methyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04573
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.85493
• LogD (pH = 7.4): 0.6479362
• Log P: 2.3300164
• 摩尔折射率: 115.4055 cm^3
• 极化性: 45.699005 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.12
• LOG S: -3.17
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9