1-[3-(3-methylphenyl)piperidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 352481
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(c2cc(ccc2)C)CCC1)CN1CCOCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H32N6O2/c1-18-5-2-6-19(15-18)20-7-3-9-27(16-20)22(29)8-4-10-28-21(23-24-25-28)17-26-11-13-30-14-12-26/h2,5-6,15,20H,3-4,7-14,16-17H2,1H3
• InChIKey: WXXMTTZSHCPTSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.607147
• LogD (pH = 7.4): 1.6547635
• Log P: 1.6554055
• 摩尔折射率: 129.3832 cm^3
• 极化性: 44.509686 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.35
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7