1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 718382
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C19H29NO4/c1-18(2)13-20(11-10-19(18,22)14-23-3)17(21)9-8-15-6-5-7-16(12-15)24-4/h5-7,12,22H,8-11,13-14H2,1-4H3/t19-/m1/s1
• InChIKey: DODOBZXDMMHNNW-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• 别名: (4S*)-4-(methoxymethyl)-1-[3-(3-methoxyphenyl)propanoyl]-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7048286
• LogD (pH = 7.4): 1.7048286
• Log P: 1.704829
• 摩尔折射率: 93.4621 cm^3
• 极化性: 36.738255 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.67
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6