1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 449262
• 分子式: C22H28ClN3O2S
• 平均质量: 433.99462
• 单一同位素质量: 433.15907583
• SMILES: N1(C2CN(Cc3sc(cc3)Cl)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Clc1ccc(s1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28ClN3O2S/c23-22-6-4-19(29-22)15-25-7-1-2-18(14-25)26-10-8-24(9-11-26)13-17-3-5-20-21(12-17)28-16-27-20/h3-6,12,18H,1-2,7-11,13-16H2
• InChIKey: HMULFZLQQAXACI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-chloro-2-thienyl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21935461
• LogD (pH = 7.4): 3.1053684
• Log P: 4.2766
• 摩尔折射率: 117.1152 cm^3
• 极化性: 46.338135 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -1.5
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5