4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-phenyl-2-(piperidin-1-yl)ethyl]butanamide

• ChemBase编号: 624544
• 分子式: C23H35N7O2
• 平均质量: 441.5697
• 单一同位素质量: 441.2852234
• SMILES: c1(n(nnn1)CCCC(=O)NCC(N1CCCCC1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NCC(c1ccccc1)N1CCCCC1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C23H35N7O2/c31-23(10-7-13-30-22(25-26-27-30)19-28-14-16-32-17-15-28)24-18-21(20-8-3-1-4-9-20)29-11-5-2-6-12-29/h1,3-4,8-9,21H,2,5-7,10-19H2,(H,24,31)
• InChIKey: HEHARTOYKFJCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-phenyl-2-(piperidin-1-yl)ethyl]butanamide
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-phenyl-2-(piperidin-1-yl)ethyl]butanamide
• 别名: 4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2-phenyl-2-(1-piperidinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.561456
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.692772
• LogD (pH = 7.4): 0.10780452
• Log P: 1.222416
• 摩尔折射率: 137.1806 cm^3
• 极化性: 47.95115 Å^3
• 极化表面积: 88.41 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: 1.95
• LOG S: -1.46
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 10