2-{4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 563245
• 分子式: C23H34ClN3OS
• 平均质量: 436.05356
• 单一同位素质量: 435.2111114
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C23H34ClN3OS/c1-17(2)26-10-7-18(8-11-26)27-13-12-25(15-19(27)9-14-28)16-22-23(24)20-5-3-4-6-21(20)29-22/h3-6,17-19,28H,7-16H2,1-2H3
• InChIKey: YPHFAJHRKHJJGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(3-chloro-1-benzothien-2-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 摩尔折射率: 124.0262 cm^3
• 极化性: 49.75621 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9926432
• LogD (pH = 7.4): 1.0004101
• Log P: 3.604085

Provided by Chembridge

• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -2.34