(2,1,3-benzoxadiazol-5-ylmethyl)({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 501778
• 分子式: C22H27ClN4O
• 平均质量: 398.92898
• 单一同位素质量: 398.18733918
• SMILES: c12c(non1)ccc(c2)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H27ClN4O/c1-26(16-19-4-7-21-22(14-19)25-28-24-21)15-18-9-12-27(13-10-18)11-8-17-2-5-20(23)6-3-17/h2-7,14,18H,8-13,15-16H2,1H3
• InChIKey: DYSHWBQYLRJTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

Provided by Chembridge

• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.01

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1140258
• LogD (pH = 7.4): 0.74575096
• Log P: 4.3692513
• 摩尔折射率: 115.119 cm^3
• 极化性: 45.090492 Å^3
• 极化表面积: 45.4 Å^2