1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 739402
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1(C(=O)CCN2OCCCC2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C20H27ClN2O3/c1-15-13-17(21)6-7-18(15)20(25)16-5-4-9-22(14-16)19(24)8-11-23-10-2-3-12-26-23/h6-7,13,16H,2-5,8-12,14H2,1H3
• InChIKey: FDKJCMTVOAVCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: (4-chloro-2-methylphenyl){1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.456789
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6650362
• LogD (pH = 7.4): 2.6651592
• Log P: 2.6651607
• 摩尔折射率: 102.7719 cm^3
• 极化性: 39.940243 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: 4.06
• LOG S: -2.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5