(2,1,3-benzoxadiazol-4-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 582723
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c12c(CN(Cc3ccncc3)CC3CCN(CC3)CCOC)cccc1non2
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc2c1non2)Cc1ccncc1
• InChI: InChI=1S/C22H29N5O2/c1-28-14-13-26-11-7-19(8-12-26)16-27(15-18-5-9-23-10-6-18)17-20-3-2-4-21-22(20)25-29-24-21/h2-6,9-10,19H,7-8,11-17H2,1H3
• InChIKey: WMXGDWCWKFADTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.3033347
• LogD (pH = 7.4): -1.2458265
• Log P: 2.2118974
• 摩尔折射率: 114.4458 cm^3
• 极化性: 44.94028 Å^3
• 极化表面积: 67.52 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: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -1.46
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 8