2-(2H-1,3-benzodioxol-5-yl)-1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 574279
• 分子式: C33H38ClN3O4
• 平均质量: 576.12552
• 单一同位素质量: 575.25508439
• SMILES: C(=O)(N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H38ClN3O4/c34-27-6-4-8-29(22-27)36-16-14-35(15-17-36)23-26-5-3-9-30(19-26)39-18-12-28-7-1-2-13-37(28)33(38)21-25-10-11-31-32(20-25)41-24-40-31/h3-6,8-11,19-20,22,28H,1-2,7,12-18,21,23-24H2
• InChIKey: TUYRNODSKLRTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}ethanone
• 别名: 1-(3-{2-[1-(1,3-benzodioxol-5-ylacetyl)-2-piperidinyl]ethoxy}benzyl)-4-(3-chlorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6531494
• LogD (pH = 7.4): 5.338839
• Log P: 5.772461
• 摩尔折射率: 161.874 cm^3
• 极化性: 62.713997 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.85
• LOG S: -6.58
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9