N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 445849
• 分子式: C22H32N6O3
• 平均质量: 428.52788
• 单一同位素质量: 428.25358891
• SMILES: c1(n(nnn1)CCC(=O)NCC1(c2ccc(cc2)OC)CCCC1)CN1CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H32N6O3/c1-30-19-6-4-18(5-7-19)22(9-2-3-10-22)17-23-21(29)8-11-28-20(24-25-26-28)16-27-12-14-31-15-13-27/h4-7H,2-3,8-17H2,1H3,(H,23,29)
• InChIKey: HZJFSJUBMYHNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.434389
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2527094
• LogD (pH = 7.4): 1.3036623
• Log P: 1.3043522
• 摩尔折射率: 130.082 cm^3
• 极化性: 45.278988 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.33
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8