3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 698501
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)CCC2CCN(C(=O)CCN3OCCCC3)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCc2c(C1)cccc2)CCN1CCCCO1
• InChI: InChI=1S/C24H35N3O3/c28-23(26-16-11-21-5-1-2-6-22(21)19-26)8-7-20-9-14-25(15-10-20)24(29)12-17-27-13-3-4-18-30-27/h1-2,5-6,20H,3-4,7-19H2
• InChIKey: SORZUSMWBQNTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propan-1-one
• 别名: 2-(3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-4-piperidinyl}propanoyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6748662
• LogD (pH = 7.4): 1.6754816
• Log P: 1.6754894
• 摩尔折射率: 117.9767 cm^3
• 极化性: 45.92087 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.57
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6