2-(2H-1,2,3-benzotriazol-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 468966
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cn1nc2c(n1)cccc2)CC1CCCO1
• InChI: InChI=1S/C22H33N5O3/c1-29-14-12-25-10-8-18(9-11-25)15-26(16-19-5-4-13-30-19)22(28)17-27-23-20-6-2-3-7-21(20)24-27/h2-3,6-7,18-19H,4-5,8-17H2,1H3
• InChIKey: DEAPZJCKONRAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6417681
• LogD (pH = 7.4): 0.022950612
• Log P: 1.4639964
• 摩尔折射率: 126.8637 cm^3
• 极化性: 45.892258 Å^3
• 极化表面积: 72.72 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: 2.75
• LOG S: -1.76
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8