N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carboxamide

• ChemBase编号: 397540
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n1(nnnc1)c1cc(C(=O)N(CC2CCN(Cc3oc(cc3)C)CC2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(C(=O)c1ccnc(c1)n1cnnn1)C
• InChI: InChI=1S/C20H25N7O2/c1-15-3-4-18(29-15)13-26-9-6-16(7-10-26)12-25(2)20(28)17-5-8-21-19(11-17)27-14-22-23-24-27/h3-5,8,11,14,16H,6-7,9-10,12-13H2,1-2H3
• InChIKey: MQHCEKUSPRTKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(1,2,3,4-tetrazol-1-yl)pyridine-4-carboxamide
• 别名: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2-(1H-tetrazol-1-yl)isonicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6748526
• LogD (pH = 7.4): 0.084403075
• Log P: 1.1571356
• 摩尔折射率: 112.4436 cm^3
• 极化性: 40.72163 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.37
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6