(2H-1,3-benzodioxol-4-ylmethyl)[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 466326
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N1(CCC(CN(Cc2c3OCOc3ccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1cccc2c1OCO2)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H36N2O3/c1-2-7-21(6-1)26-12-10-19(11-13-26)15-25(17-22-8-4-14-27-22)16-20-5-3-9-23-24(20)29-18-28-23/h3,5,9,19,21-22H,1-2,4,6-8,10-18H2
• InChIKey: MYAHPKWXQVCGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: (1,3-benzodioxol-4-ylmethyl)[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3618612
• LogD (pH = 7.4): 0.15008336
• Log P: 3.7985737
• 摩尔折射率: 115.3046 cm^3
• 极化性: 45.655327 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -2.44
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7