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

• ChemBase编号: 551923
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H35N3O2/c1-18-2-4-21(5-3-18)24-8-6-22(7-9-24)25-15-19(20(16-25)17-26)14-23-10-12-27-13-11-23/h2-5,19-20,22,26H,6-17H2,1H3/t19-,20-/m1/s1
• InChIKey: OYBUHOCEANKPPV-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6561265
• LogD (pH = 7.4): -1.2454005
• Log P: 1.4572626
• 摩尔折射率: 111.9242 cm^3
• 极化性: 43.03848 Å^3
• 极化表面积: 39.18 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: 1.55
• LOG S: -2.24
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5