2-methyl-5-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}phenol

• ChemBase编号: 595437
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O2/c1-17-4-5-20(13-22(17)27)23(28)26-12-8-21(16-26)19-6-10-25(11-7-19)15-18-3-2-9-24-14-18/h2-5,9,13-14,19,21,27H,6-8,10-12,15-16H2,1H3
• InChIKey: OCJFPDHEASKTFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-5-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}phenol
• 别名: 2-methyl-5-({3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 9.297517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22602433
• LogD (pH = 7.4): 1.4974816
• Log P: 2.3777885
• 摩尔折射率: 112.0947 cm^3
• 极化性: 42.70696 Å^3
• 极化表面积: 56.67 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: 1.41
• LOG S: -1.29
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4