1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethan-1-one

• ChemBase编号: 769713
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)COc2cc(ccc2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)COc1cccc(c1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-6-5-7-19(10-16)25-15-20(24)22-12-17(18(13-22)14-23)11-21-8-3-2-4-9-21/h5-7,10,17-18,23H,2-4,8-9,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: XSUBICFXGRWWET-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
• 别名: [(3R*,4R*)-1-[(3-methylphenoxy)acetyl]-4-(1-piperidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.388469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9808121
• LogD (pH = 7.4): -0.56691134
• Log P: 1.3520007
• 摩尔折射率: 99.2754 cm^3
• 极化性: 38.60618 Å^3
• 极化表面积: 53.01 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: 1.75
• LOG S: -3.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6