4-({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 690537
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c25-18(16-7-2-1-6-15(16)17-19-21-22-20-17)24-8-4-3-5-14(24)13-23-9-11-26-12-10-23/h1-2,6-7,14H,3-5,8-13H2,(H,19,20,21,22)
• InChIKey: JNWDUGRZYKTUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-({1-[2-(1H-tetrazol-5-yl)benzoyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 4.1173415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65641695
• LogD (pH = 7.4): -0.39555773
• Log P: -0.7059371
• 摩尔折射率: 111.1978 cm^3
• 极化性: 37.693085 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.82
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4