2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(piperidine-1-carbonyl)pyridine

• ChemBase编号: 836888
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(c1cnc(Oc2c(cc(CN3CCCC3)cc2)C)cc1)N1CCCCC1
• Canonical SMILES: Cc1cc(ccc1Oc1ccc(cn1)C(=O)N1CCCCC1)CN1CCCC1
• InChI: InChI=1S/C23H29N3O2/c1-18-15-19(17-25-11-5-6-12-25)7-9-21(18)28-22-10-8-20(16-24-22)23(27)26-13-3-2-4-14-26/h7-10,15-16H,2-6,11-14,17H2,1H3
• InChIKey: IMALJRFTOFIWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(piperidine-1-carbonyl)pyridine
• 别名: 2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(piperidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65734076
• LogD (pH = 7.4): 2.2497957
• Log P: 3.8592923
• 摩尔折射率: 112.5941 cm^3
• 极化性: 42.840855 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.62
• LOG S: -4.2
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5