N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 359611
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: N(C(=O)CCN1OCCC1)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)CCN1CCCO1
• InChI: InChI=1S/C22H39N3O3/c26-22(10-14-25-11-4-16-28-25)24(18-21-7-3-15-27-21)17-19-8-12-23(13-9-19)20-5-1-2-6-20/h19-21H,1-18H2
• InChIKey: OKDMFHQWVDLTFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(2-isoxazolidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1469564
• LogD (pH = 7.4): -1.1928085
• Log P: 1.3077726
• 摩尔折射率: 111.1733 cm^3
• 极化性: 43.981533 Å^3
• 极化表面积: 45.25 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: 2.85
• LOG S: -0.84
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8