[(3R,4R)-1-[(3-methylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 402943
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc(ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H30N2O/c1-16-6-5-7-17(10-16)11-21-13-18(19(14-21)15-22)12-20-8-3-2-4-9-20/h5-7,10,18-19,22H,2-4,8-9,11-15H2,1H3/t18-,19-/m1/s1
• InChIKey: WLJZMIXGECUOSY-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3-methylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3-methylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3-methylbenzyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.47

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.418182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3510678
• LogD (pH = 7.4): -0.819543
• Log P: 2.332676
• 摩尔折射率: 93.6547 cm^3
• 极化性: 36.434265 Å^3
• 极化表面积: 26.71 Å^2