4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[2-(pyridin-3-yloxy)propyl]butanamide

• ChemBase编号: 435462
• 分子式: C20H31N7O2
• 平均质量: 401.50584
• 单一同位素质量: 401.25392327
• SMILES: c1(n(nnn1)CCCC(=O)NCC(Oc1cnccc1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C20H31N7O2/c1-16-7-11-26(12-8-16)15-19-23-24-25-27(19)10-4-6-20(28)22-13-17(2)29-18-5-3-9-21-14-18/h3,5,9,14,16-17H,4,6-8,10-13,15H2,1-2H3,(H,22,28)
• InChIKey: UPOYOHZFMJYPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[2-(pyridin-3-yloxy)propyl]butanamide
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[2-(pyridin-3-yloxy)propyl]butanamide
• 别名: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[2-(3-pyridinyloxy)propyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.0038805
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7357189
• LogD (pH = 7.4): 0.6420298
• Log P: 0.76800305
• 摩尔折射率: 123.1669 cm^3
• 极化性: 42.57621 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.84
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 10