[3-({1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 577409
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C2CCN(C(=O)c3ccncc3)CC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C23H29N3O2/c27-17-20-3-1-2-18(15-20)14-19-6-11-26(16-19)22-7-12-25(13-8-22)23(28)21-4-9-24-10-5-21/h1-5,9-10,15,19,22,27H,6-8,11-14,16-17H2
• InChIKey: RGEFWEGUBQDHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (3-{[1-(1-isonicotinoylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.043494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7887949
• LogD (pH = 7.4): -0.7860114
• Log P: 1.662165
• 摩尔折射率: 111.7485 cm^3
• 极化性: 42.720898 Å^3
• 极化表面积: 56.67 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: 1.05
• LOG S: -2.86
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5