6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 705639
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C23H23N5O/c29-23(20-4-3-18-5-9-25-21(18)14-20)27-11-6-19(7-12-27)22-26-10-13-28(22)16-17-2-1-8-24-15-17/h1-5,8-10,13-15,19,25H,6-7,11-12,16H2
• InChIKey: QLRGBZMYOSPAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• 别名: 6-({4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.05713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.54601
• LogD (pH = 7.4): 2.3439407
• Log P: 2.374774
• 摩尔折射率: 112.5604 cm^3
• 极化性: 43.72017 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.39
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4