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

• ChemBase编号: 551619
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: N1(C(=O)CCN2CCCC2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CCN1CCCC1
• InChI: InChI=1S/C16H30N2O3/c1-15(2)12-18(11-7-16(15,20)13-21-3)14(19)6-10-17-8-4-5-9-17/h20H,4-13H2,1-3H3/t16-/m1/s1
• InChIKey: RWZREXWSOAHZBZ-MRXNPFEDSA-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-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-(1-pyrrolidinyl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2503831
• LogD (pH = 7.4): -1.9175347
• Log P: 0.11790044
• 摩尔折射率: 83.3454 cm^3
• 极化性: 32.7955 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5