(4-{4-[1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenyl)methanol

• ChemBase编号: 669325
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: N1(Cc2c3c([nH]cc3)ccc2)CC(c2cc(ncc2)c2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C25H25N3O/c29-17-18-4-6-19(7-5-18)25-14-20(8-11-27-25)21-10-13-28(15-21)16-22-2-1-3-24-23(22)9-12-26-24/h1-9,11-12,14,21,26,29H,10,13,15-17H2
• InChIKey: BRGKFEHDNRSTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{4-[1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenyl)methanol
• IUPAC传统名: (4-{4-[1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenyl)methanol
• 别名: (4-{4-[1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.931329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46240395
• LogD (pH = 7.4): 1.2744951
• Log P: 3.9660323
• 摩尔折射率: 117.218 cm^3
• 极化性: 47.718307 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.17
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5