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

• ChemBase编号: 651369
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: C1CN(Cc2ccc3c(c2)OCCO3)CC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O2/c1-2-5-20-16-25(11-9-19(20)4-1)21-6-3-10-24(17-21)15-18-7-8-22-23(14-18)27-13-12-26-22/h1-2,4-5,7-8,14,21H,3,6,9-13,15-17H2
• InChIKey: UOJJYPAGJBEZSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6507866
• LogD (pH = 7.4): 2.4321778
• Log P: 3.6763458
• 摩尔折射率: 108.7106 cm^3
• 极化性: 42.33391 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -2.57
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3