N-(2-hydroxy-3-methoxypropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 695785
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC(O)COC)CC1
• Canonical SMILES: COCC(CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)O
• InChI: InChI=1S/C23H37N3O3/c1-18-5-3-4-6-20(18)16-25-11-9-21(10-12-25)26-13-7-19(8-14-26)23(28)24-15-22(27)17-29-2/h3-6,19,21-22,27H,7-17H2,1-2H3,(H,24,28)
• InChIKey: FTFLNOYLYOLGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-3-methoxypropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(2-hydroxy-3-methoxypropyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-hydroxy-3-methoxypropyl)-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.079772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0463753
• LogD (pH = 7.4): -1.5612589
• Log P: 1.2674037
• 摩尔折射率: 117.1998 cm^3
• 极化性: 45.670895 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.94
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7