[(3-chlorophenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 573413
• 分子式: C21H33ClN2O2
• 平均质量: 380.95192
• 单一同位素质量: 380.22305599
• SMILES: N(Cc1cc(Cl)ccc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc(c1)Cl)CC1CCCO1
• InChI: InChI=1S/C21H33ClN2O2/c1-25-13-11-23-9-7-18(8-10-23)15-24(17-21-6-3-12-26-21)16-19-4-2-5-20(22)14-19/h2,4-5,14,18,21H,3,6-13,15-17H2,1H3
• InChIKey: PAQYLOQUJFBYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(3-chlorophenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (3-chlorobenzyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2028198
• LogD (pH = 7.4): -0.2635294
• Log P: 3.3777077
• 摩尔折射率: 108.9728 cm^3
• 极化性: 42.78954 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -1.8
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8