1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxan-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 609756
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC2CCOCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCC1CCOCC1
• InChI: InChI=1S/C25H39N3O2/c1-20-4-2-3-5-23(20)19-27-12-8-24(9-13-27)28-14-6-22(7-15-28)25(29)26-18-21-10-16-30-17-11-21/h2-5,21-22,24H,6-19H2,1H3,(H,26,29)
• InChIKey: WWFKUZVEWXRBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(2-methylbenzyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.940426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9472783
• LogD (pH = 7.4): -0.4621618
• Log P: 2.366501
• 摩尔折射率: 123.4873 cm^3
• 极化性: 48.014717 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6