2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 763417
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H29N7O/c1-16-4-10-25(11-5-16)14-19-22-23-24-27(19)15-20(28)26-12-6-18(7-13-26)17-2-8-21-9-3-17/h2-3,8-9,16,18H,4-7,10-15H2,1H3
• InChIKey: YXYJYHHNWDYWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-[1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-4-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3879923
• LogD (pH = 7.4): 0.63357633
• Log P: 0.67656976
• 摩尔折射率: 120.4238 cm^3
• 极化性: 41.1547 Å^3
• 极化表面积: 80.04 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: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.83
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5