2-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 818069
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-15(2)19-13-20(26-22-19)21(25)23-11-8-18(9-12-23)24-10-7-16-5-3-4-6-17(16)14-24/h3-6,13,15,18H,7-12,14H2,1-2H3
• InChIKey: NYCZOHUMDQMAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34911892
• LogD (pH = 7.4): 1.3349403
• Log P: 2.721845
• 摩尔折射率: 103.4155 cm^3
• 极化性: 38.910816 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3