(2,1,3-benzoxadiazol-5-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 696602
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c12c(non1)ccc(c2)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc2c(c1)non2)Cc1ccncc1
• InChI: InChI=1S/C22H29N5O2/c1-28-13-12-26-10-6-19(7-11-26)16-27(15-18-4-8-23-9-5-18)17-20-2-3-21-22(14-20)25-29-24-21/h2-5,8-9,14,19H,6-7,10-13,15-17H2,1H3
• InChIKey: ZPKKDFOOIINFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-5-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): -4.184313
• LogD (pH = 7.4): -1.0055081
• Log P: 2.2118974
• 摩尔折射率: 114.4458 cm^3
• 极化性: 44.939163 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: -0.13
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 8