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

• ChemBase编号: 437602
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC2OCCOC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCC1COCCO1
• InChI: InChI=1S/C24H37N3O3/c1-19-4-2-3-5-21(19)17-26-10-8-22(9-11-26)27-12-6-20(7-13-27)24(28)25-16-23-18-29-14-15-30-23/h2-5,20,22-23H,6-18H2,1H3,(H,25,28)
• InChIKey: XBVSBYCFCUTKPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5747738
• LogD (pH = 7.4): -1.0896575
• Log P: 1.7390053
• 摩尔折射率: 119.982 cm^3
• 极化性: 46.856564 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.11
• LOG S: -1.99
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6