N-benzyl-N-methyl-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 484104
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)CCN2OCCCC2)CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)C(=O)CCN1CCCCO1)Cc1ccccc1
• InChI: InChI=1S/C23H35N3O3/c1-24(19-21-7-3-2-4-8-21)22(27)10-9-20-11-15-25(16-12-20)23(28)13-17-26-14-5-6-18-29-26/h2-4,7-8,20H,5-6,9-19H2,1H3
• InChIKey: XBFYIYJEFHPOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-benzyl-N-methyl-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-benzyl-N-methyl-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6349778
• LogD (pH = 7.4): 1.635593
• Log P: 1.6356009
• 摩尔折射率: 114.6671 cm^3
• 极化性: 44.810345 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.36
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8