N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 474348
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: C(=O)(N(Cc1oc(cc1)C)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C25H36N4O2/c1-19-5-4-6-22(26-19)17-28-13-11-23(12-14-28)29-15-9-21(10-16-29)25(30)27(3)18-24-8-7-20(2)31-24/h4-8,21,23H,9-18H2,1-3H3
• InChIKey: NHIWXUSRWAKWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3776813
• LogD (pH = 7.4): -0.6904115
• Log P: 1.6344196
• 摩尔折射率: 124.1149 cm^3
• 极化性: 48.000057 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.73
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6