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

• ChemBase编号: 329351
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: c1(n(nnn1)CCC(=O)NC1CCN(c2cc(ccc2)C)CC1)CN1CCOCC1
• Canonical SMILES: O=C(NC1CCN(CC1)c1cccc(c1)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H31N7O2/c1-17-3-2-4-19(15-17)27-8-5-18(6-9-27)22-21(29)7-10-28-20(23-24-25-28)16-26-11-13-30-14-12-26/h2-4,15,18H,5-14,16H2,1H3,(H,22,29)
• InChIKey: MGQLJZSRAONGQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.545686
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.37458754
• LogD (pH = 7.4): 0.7061012
• Log P: 0.7118517
• 摩尔折射率: 128.9725 cm^3
• 极化性: 43.823376 Å^3
• 极化表面积: 88.41 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: 1
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7