1-[1-(4-methylpiperidine-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 466031
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)C2(CCNCC2)C)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1(C)CCNCC1)CCc1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-21(11-13-22-14-12-21)20(25)23-15-5-8-18(16-23)19(24)10-9-17-6-3-2-4-7-17/h2-4,6-7,18,22H,5,8-16H2,1H3
• InChIKey: GOYWYIHMIYUJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methylpiperidine-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(4-methylpiperidine-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(4-methyl-4-piperidinyl)carbonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.624807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30639017
• LogD (pH = 7.4): 0.37184134
• Log P: 2.9142082
• 摩尔折射率: 100.2938 cm^3
• 极化性: 39.30509 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.46
• LOG S: -3.8
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5