{4-[(3-methoxyphenyl)methyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 414829
• 分子式: C23H29NO3S
• 平均质量: 399.54626
• 单一同位素质量: 399.18681479
• SMILES: c1(C(=O)N2CCC(Cc3cc(OC)ccc3)(CC2)CO)scc2c1CCCC2
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1scc2c1CCCC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29NO3S/c1-27-19-7-4-5-17(13-19)14-23(16-25)9-11-24(12-10-23)22(26)21-20-8-3-2-6-18(20)15-28-21/h4-5,7,13,15,25H,2-3,6,8-12,14,16H2,1H3
• InChIKey: WGRHOVILMLFCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl}methanol
• 别名: [4-(3-methoxybenzyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2137365
• LogD (pH = 7.4): 4.2137365
• Log P: 4.2137365
• 摩尔折射率: 113.4015 cm^3
• 极化性: 43.118824 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.96
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4