N-methyl-3-(1,2-oxazinan-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase编号: 548470
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(N(C1CN(CCCc2ccccc2)CCC1)C)CCN1OCCCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)CCN1CCCCO1
• InChI: InChI=1S/C22H35N3O2/c1-23(22(26)13-17-25-16-5-6-18-27-25)21-12-8-15-24(19-21)14-7-11-20-9-3-2-4-10-20/h2-4,9-10,21H,5-8,11-19H2,1H3
• InChIKey: LMFZWFPEHKJBLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6208414
• LogD (pH = 7.4): 1.0314324
• Log P: 2.5063496
• 摩尔折射率: 110.0798 cm^3
• 极化性: 43.21944 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: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -1.77
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8