3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 757851
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C19H25N3O2/c20-10-15-5-4-6-16(9-15)19(24)22-12-17(18(13-22)14-23)11-21-7-2-1-3-8-21/h4-6,9,17-18,23H,1-3,7-8,11-14H2/t17-,18-/m1/s1
• InChIKey: MIVHVZMVGQMBQS-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2900054
• LogD (pH = 7.4): -0.85527384
• Log P: 1.0319464
• 摩尔折射率: 94.6642 cm^3
• 极化性: 35.935352 Å^3
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.4
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4