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

• ChemBase编号: 333905
• 分子式: C22H33N7O2
• 平均质量: 427.54312
• 单一同位素质量: 427.26957333
• SMILES: c1(n(nnn1)CCCC(=O)NC1CCN(c2cc(ccc2)C)CC1)CN1CCOCC1
• Canonical SMILES: O=C(NC1CCN(CC1)c1cccc(c1)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H33N7O2/c1-18-4-2-5-20(16-18)28-10-7-19(8-11-28)23-22(30)6-3-9-29-21(24-25-26-29)17-27-12-14-31-15-13-27/h2,4-5,16,19H,3,6-15,17H2,1H3,(H,23,30)
• InChIKey: GUNQZZZKTQPKRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.537781
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.666633
• LogD (pH = 7.4): 0.9948101
• Log P: 1.000513
• 摩尔折射率: 133.7275 cm^3
• 极化性: 45.660313 Å^3
• 极化表面积: 88.41 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: 7
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.28
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 8