thiophen-2-yl(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 561909
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C23H29N3O4S/c1-28-18-11-16(12-19(29-2)23(18)30-3)21-17(13-24-25-21)14-26-8-6-15(7-9-26)22(27)20-5-4-10-31-20/h4-5,10-13,15,22,27H,6-9,14H2,1-3H3,(H,24,25)
• InChIKey: NWIVXUMUJXHFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: thiophen-2-yl(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: thiophen-2-yl(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: 2-thienyl(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.724741
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.644761
• LogD (pH = 7.4): 2.4186535
• Log P: 3.2546704
• 摩尔折射率: 122.1569 cm^3
• 极化性: 48.187096 Å^3
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.24
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 5