1-(3-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]piperazine

• ChemBase编号: 619574
• 分子式: C24H30ClN3O2
• 平均质量: 427.9669
• 单一同位素质量: 427.2026549
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3cc4c(OCCO4)cc3)CCC2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H30ClN3O2/c25-20-3-1-4-21(16-20)27-9-11-28(12-10-27)22-5-2-8-26(18-22)17-19-6-7-23-24(15-19)30-14-13-29-23/h1,3-4,6-7,15-16,22H,2,5,8-14,17-18H2
• InChIKey: LVPYCHKFQADOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]piperazine
• 别名: 1-(3-chlorophenyl)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.107273
• LogD (pH = 7.4): 2.8855588
• Log P: 4.2542686
• 摩尔折射率: 122.1418 cm^3
• 极化性: 47.239883 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.64
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4