6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 817417
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CCN(CC3CC3)CC2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCN(CC1)CC1CC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C22H31N5O2/c1-16-20(17(2)29-25-16)4-3-9-23-22(28)19-7-8-21(24-14-19)27-12-10-26(11-13-27)15-18-5-6-18/h7-8,14,18H,3-6,9-13,15H2,1-2H3,(H,23,28)
• InChIKey: UTLPXJLHSZMJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[4-(cyclopropylmethyl)-1-piperazinyl]-N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.611199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27236328
• LogD (pH = 7.4): 1.505625
• Log P: 2.313268
• 摩尔折射率: 115.7622 cm^3
• 极化性: 42.83879 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -5.37
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8