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

• ChemBase编号: 643507
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C21H30N6O/c1-16-10-12-26(13-11-16)14-20-22-23-24-27(20)15-21(28)25(2)19-9-5-7-17-6-3-4-8-18(17)19/h3-4,6,8,16,19H,5,7,9-15H2,1-2H3
• InChIKey: UOYAUAMDDDNTFC-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-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: N-methyl-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3868985
• LogD (pH = 7.4): 2.2950416
• Log P: 2.336319
• 摩尔折射率: 122.5895 cm^3
• 极化性: 41.96424 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5