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

• ChemBase编号: 841926
• 分子式: C22H32N6O3
• 平均质量: 428.52788
• 单一同位素质量: 428.25358891
• SMILES: c1(n(nnn1)CCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C)CN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H32N6O3/c1-18-4-6-19(7-5-18)31-20-8-11-27(12-9-20)22(29)3-2-10-28-21(23-24-25-28)17-26-13-15-30-16-14-26/h4-7,20H,2-3,8-17H2,1H3
• InChIKey: UBNSSJNUZKFBLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9102152
• LogD (pH = 7.4): 0.95783174
• Log P: 0.95847386
• 摩尔折射率: 130.6588 cm^3
• 极化性: 45.206493 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.73
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8