2-{1-[(3-methoxyphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 818847
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: n1c(sc2c1CCCC2)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C22H31N3O2S/c1-27-19-6-4-5-17(13-19)14-25-11-10-24(15-18(25)9-12-26)16-22-23-20-7-2-3-8-21(20)28-22/h4-6,13,18,26H,2-3,7-12,14-16H2,1H3
• InChIKey: WLFQCGLWZRPYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3-methoxybenzyl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95654356
• LogD (pH = 7.4): 2.5943615
• Log P: 2.9487576
• 摩尔折射率: 114.0864 cm^3
• 极化性: 44.3593 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -2.53
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6