[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 496535
• 分子式: C24H35ClN2O3
• 平均质量: 434.9993
• 单一同位素质量: 434.23362067
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35ClN2O3/c25-22-13-24-23(29-17-30-24)12-19(22)15-26(16-21-6-3-11-28-21)14-18-7-9-27(10-8-18)20-4-1-2-5-20/h12-13,18,20-21H,1-11,14-17H2
• InChIKey: GEIOXSOUFFZXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3386558
• LogD (pH = 7.4): 1.1324096
• Log P: 4.4026184
• 摩尔折射率: 120.1094 cm^3
• 极化性: 47.52161 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: 4.89
• LOG S: -2.56
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7