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

• ChemBase编号: 520328
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c12c(non1)ccc(c2)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C23H30N4O2/c1-26(15-19-7-10-22-23(14-19)25-29-24-22)16-20-4-3-12-27(17-20)13-11-18-5-8-21(28-2)9-6-18/h5-10,14,20H,3-4,11-13,15-17H2,1-2H3
• InChIKey: OOXSVKXEELONRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8620219
• LogD (pH = 7.4): 0.79667544
• Log P: 3.649092
• 摩尔折射率: 116.6786 cm^3
• 极化性: 45.761154 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.29
• LOG S: -2.06
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7