2-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase编号: 554132
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(C(=O)N)cccn1)Oc1cc(CN2CCCC2)cc(c1)C
• Canonical SMILES: Cc1cc(cc(c1)CN1CCCC1)Oc1ncccc1C(=O)N
• InChI: InChI=1S/C18H21N3O2/c1-13-9-14(12-21-7-2-3-8-21)11-15(10-13)23-18-16(17(19)22)5-4-6-20-18/h4-6,9-11H,2-3,7-8,12H2,1H3,(H2,19,22)
• InChIKey: MGSFCYUWFVYRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• 别名: 2-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.484929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51747805
• LogD (pH = 7.4): 1.1623571
• Log P: 2.561574
• 摩尔折射率: 90.6587 cm^3
• 极化性: 34.360325 Å^3
• 极化表面积: 68.45 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: 1
• Log P: 1.8
• LOG S: -3.01
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5