N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[2-(oxan-2-yl)ethyl]acetamide

• ChemBase编号: 435226
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C18H32N6O2/c1-15-6-10-23(11-7-15)13-17-19-20-21-24(17)14-18(25)22(2)9-8-16-5-3-4-12-26-16/h15-16H,3-14H2,1-2H3
• InChIKey: RTYDHKPUAMIATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[2-(oxan-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[2-(oxan-2-yl)ethyl]acetamide
• 别名: N-methyl-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.40325034
• LogD (pH = 7.4): 0.5048929
• Log P: 0.5461704
• 摩尔折射率: 113.5162 cm^3
• 极化性: 38.696674 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.02
• LOG S: -1.5
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7