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

• ChemBase编号: 723116
• 分子式: C22H32N2O3S
• 平均质量: 404.56608
• 单一同位素质量: 404.21336389
• SMILES: s1c(ccc1C)CNCc1cc(OCC(CN2CCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCc1ccc(s1)C
• InChI: InChI=1S/C22H32N2O3S/c1-17-6-8-20(28-17)14-23-13-18-7-9-21(26-2)22(12-18)27-16-19(25)15-24-10-4-3-5-11-24/h6-9,12,19,23,25H,3-5,10-11,13-16H2,1-2H3
• InChIKey: ZTJGEFFPYJNTPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1330404
• LogD (pH = 7.4): 1.2168303
• Log P: 3.7381432
• 摩尔折射率: 114.9148 cm^3
• 极化性: 44.882538 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.6
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9