N-(1-benzylpiperidin-4-yl)-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 844141
• 分子式: C22H33N7O2
• 平均质量: 427.54312
• 单一同位素质量: 427.26957333
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H33N7O2/c1-17-12-28(13-18(2)31-17)15-21-24-25-26-29(21)16-22(30)23-20-8-10-27(11-9-20)14-19-6-4-3-5-7-19/h3-7,17-18,20H,8-16H2,1-2H3,(H,23,30)/t17-,18+
• InChIKey: DMCAMMFQDUXSSG-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-(1-benzyl-4-piperidinyl)-2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.198418
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.40705
• LogD (pH = 7.4): -0.62320155
• Log P: 0.6279205
• 摩尔折射率: 132.1836 cm^3
• 极化性: 46.11274 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.96
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7