N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 650341
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1nn(cn1)CCC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCn1cnnn1)Cc1ccncc1
• InChI: InChI=1S/C16H23N7O/c1-21-9-4-15(5-10-21)23(12-14-2-7-17-8-3-14)16(24)6-11-22-13-18-19-20-22/h2-3,7-8,13,15H,4-6,9-12H2,1H3
• InChIKey: XYBRJNDUCCDYGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.7047415
• LogD (pH = 7.4): -1.8456143
• Log P: -0.7582759
• 摩尔折射率: 103.841 cm^3
• 极化性: 34.529015 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.37
• LOG S: -1.3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6