N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 668188
• 分子式: C18H33N7O2
• 平均质量: 379.50032
• 单一同位素质量: 379.26957333
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cn1nnnc1CN1CCCC1)C
• InChI: InChI=1S/C18H33N7O2/c1-22(13-16-5-9-23(10-6-16)11-12-27-2)18(26)15-25-17(19-20-21-25)14-24-7-3-4-8-24/h16H,3-15H2,1-2H3
• InChIKey: TZHSXKVLJPPOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 8
• 质子供体: 0
• Log P: 0.14
• LOG S: 0.87
• 极化表面积: 79.62 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -4.6699424
• LogD (pH = 7.4): -2.1452575
• Log P: -0.6681034
• 摩尔折射率: 117.9581 cm^3
• 极化性: 40.225998 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 9