1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 416645
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCN2OCCCC2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)CCN1CCCCO1
• InChI: InChI=1S/C23H28N2O3/c26-22(11-14-25-13-3-4-15-28-25)24-12-5-8-21(17-24)23(27)20-10-9-18-6-1-2-7-19(18)16-20/h1-2,6-7,9-10,16,21H,3-5,8,11-15,17H2
• InChIKey: RVLDRWJNDMUVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 2-naphthyl{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.318535
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.537047
• LogD (pH = 7.4): 2.53717
• Log P: 2.5371714
• 摩尔折射率: 109.3761 cm^3
• 极化性: 43.806927 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -2.66
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5