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

• ChemBase编号: 828446
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCC2(O)CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C25H40N4O2/c1-20-6-5-7-22(27-20)18-28-14-10-23(11-15-28)29-16-8-21(9-17-29)24(30)26-19-25(31)12-3-2-4-13-25/h5-7,21,23,31H,2-4,8-19H2,1H3,(H,26,30)
• InChIKey: YOKYYVDFUWQHTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.556231
• LogD (pH = 7.4): -0.9436991
• Log P: 1.4593997
• 摩尔折射率: 124.2611 cm^3
• 极化性: 48.87801 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 1.43
• LOG S: -3.41
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6