3-hydroxy-3-{[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]methyl}-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 651748
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCC(CC1)(OC)CC=C)O
• Canonical SMILES: C=CCC1(OC)CCN(CC1)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C23H34N2O3/c1-3-11-22(28-2)13-17-24(18-14-22)19-23(27)12-7-15-25(21(23)26)16-10-20-8-5-4-6-9-20/h3-6,8-9,27H,1,7,10-19H2,2H3
• InChIKey: UMJPZISIYPTXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]methyl}-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]methyl}-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-[(4-allyl-4-methoxypiperidin-1-yl)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1501341
• LogD (pH = 7.4): 0.14934587
• Log P: 2.2301722
• 摩尔折射率: 112.882 cm^3
• 极化性: 43.983395 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.28
• LOG S: -4.82
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8