2-[methyl(piperidin-4-yl)amino]-N-{[1-(phenoxymethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 338211
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C1(CC1)(CNC(=O)CN(C1CCNCC1)C)COc1ccccc1
• Canonical SMILES: O=C(CN(C1CCNCC1)C)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-22(16-7-11-20-12-8-16)13-18(23)21-14-19(9-10-19)15-24-17-5-3-2-4-6-17/h2-6,16,20H,7-15H2,1H3,(H,21,23)
• InChIKey: VXQFBADLAPAQSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-N-{[1-(phenoxymethyl)cyclopropyl]methyl}acetamide
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-N-{[1-(phenoxymethyl)cyclopropyl]methyl}acetamide
• 别名: N~2~-methyl-N~1~-{[1-(phenoxymethyl)cyclopropyl]methyl}-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 15.676389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3801658
• LogD (pH = 7.4): -1.8114492
• Log P: 0.940603
• 摩尔折射率: 95.3227 cm^3
• 极化性: 37.751144 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 1.75
• LOG S: -3.11
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8