N,N-dimethyl-2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]acetamide

• ChemBase编号: 481487
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1)N(C)C
• Canonical SMILES: O=C(N(C)C)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H37N3O2/c1-19-7-4-5-8-21(19)16-25-12-10-20(11-13-25)15-26(18-23(27)24(2)3)17-22-9-6-14-28-22/h4-5,7-8,20,22H,6,9-18H2,1-3H3
• InChIKey: BYYDOKFRKVMICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]acetamide
• IUPAC传统名: N,N-dimethyl-2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]acetamide
• 别名: N~1~,N~1~-dimethyl-N~2~-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N~2~-(tetrahydrofuran-2-ylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2358267
• LogD (pH = 7.4): -0.1981724
• Log P: 2.4524527
• 摩尔折射率: 115.8659 cm^3
• 极化性: 45.059708 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8