3-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 351781
• 分子式: C22H30ClN3OS
• 平均质量: 420.0111
• 单一同位素质量: 419.17981128
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C22H30ClN3OS/c1-24-11-13-26(14-12-24)21(27)9-8-17-5-4-10-25(15-17)16-20-22(23)18-6-2-3-7-19(18)28-20/h2-3,6-7,17H,4-5,8-16H2,1H3
• InChIKey: GXLXCIVCODYYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(3-chloro-1-benzothien-2-yl)methyl]-3-piperidinyl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6777939
• LogD (pH = 7.4): 2.4673157
• Log P: 3.7989151
• 摩尔折射率: 117.6764 cm^3
• 极化性: 46.96929 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 4.53
• LOG S: -2.7
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5