1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 512276
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C(=O)C(n2cccc2)(C)C)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)C(n1cccc1)(C)C)C
• InChI: InChI=1S/C18H30N2O2/c1-14(2)12-15-13-19(11-8-18(15,5)22)16(21)17(3,4)20-9-6-7-10-20/h6-7,9-10,14-15,22H,8,11-13H2,1-5H3/t15-,18+/m0/s1
• InChIKey: UKEXHQVNJYTNNV-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-methyl-2-(pyrrol-1-yl)propan-1-one
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7071705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6508453
• LogD (pH = 7.4): 2.6508453
• Log P: 2.6508453
• 摩尔折射率: 89.1504 cm^3
• 极化性: 34.914 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.22
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4