3-{[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 524305
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1cc(C#N)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1cccc(c1)C#N
• InChI: InChI=1S/C20H29N3O2/c21-9-17-2-1-3-18(8-17)10-23-12-19(20(13-23)15-25)11-22-6-4-16(14-24)5-7-22/h1-3,8,16,19-20,24-25H,4-7,10-15H2/t19-,20-/m1/s1
• InChIKey: ZZVQLHIDOCVXRL-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl)methyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.1409645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.487972
• LogD (pH = 7.4): -1.9093295
• Log P: 0.60364497
• 摩尔折射率: 100.7354 cm^3
• 极化性: 38.93039 Å^3
• 极化表面积: 70.73 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -1.16
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6