1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 839840
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)Cc2ccccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c22-15-18-10-17(12-20-8-4-5-9-20)13-21(14-18)19(23)11-16-6-2-1-3-7-16/h1-3,6-7,17-18,22H,4-5,8-15H2/t17-,18-/m1/s1
• InChIKey: HHZUMKTXADDETP-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-phenylethanone
• 别名: [(3R*,5R*)-1-(phenylacetyl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.240437
• LogD (pH = 7.4): -0.9919314
• Log P: 1.1560156
• 摩尔折射率: 92.994 cm^3
• 极化性: 36.165173 Å^3
• 极化表面积: 43.78 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: 1.49
• LOG S: -2.78
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5