2-[2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyrimidine

• ChemBase编号: 484825
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n1(c(CN2CCC(Oc3c(C(=O)N4CCCCC4)cccc3)CC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1cccn1c1ncccn1)N1CCCCC1
• InChI: InChI=1S/C26H31N5O2/c32-25(30-15-4-1-5-16-30)23-9-2-3-10-24(23)33-22-11-18-29(19-12-22)20-21-8-6-17-31(21)26-27-13-7-14-28-26/h2-3,6-10,13-14,17,22H,1,4-5,11-12,15-16,18-20H2
• InChIKey: HCNDJPHLJOKKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyrimidine
• IUPAC传统名: 2-[2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyrrol-1-yl]pyrimidine
• 别名: 2-[2-({4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1H-pyrrol-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0700011
• LogD (pH = 7.4): 2.8019717
• Log P: 3.3520079
• 摩尔折射率: 139.8389 cm^3
• 极化性: 49.283333 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.5
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6