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

• ChemBase编号: 481693
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: C(=O)(N(CC1OCCCC1)C)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H41N3O2/c1-21-7-3-4-8-23(21)19-28-14-12-24(13-15-28)29-16-10-22(11-17-29)26(30)27(2)20-25-9-5-6-18-31-25/h3-4,7-8,22,24-25H,5-6,9-20H2,1-2H3
• InChIKey: AWFRESAIJIJBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-methyl-1'-(2-methylbenzyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-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): -2.2667623
• LogD (pH = 7.4): 0.2650931
• Log P: 3.031548
• 摩尔折射率: 127.9462 cm^3
• 极化性: 49.858803 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.68
• LOG S: -2.45
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6