2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase编号: 853796
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: c1(c(C(=O)N)cccn1)Oc1c(cc(CN2CCCC2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1Oc1ncccc1C(=O)N)CN1CCCC1
• InChI: InChI=1S/C17H18ClN3O2/c18-14-10-12(11-21-8-1-2-9-21)5-6-15(14)23-17-13(16(19)22)4-3-7-20-17/h3-7,10H,1-2,8-9,11H2,(H2,19,22)
• InChIKey: QSBVBXYRBROOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• 别名: 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.47687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27328092
• LogD (pH = 7.4): 2.0248184
• Log P: 2.6521974
• 摩尔折射率: 90.4223 cm^3
• 极化性: 34.496525 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: 1.72
• LOG S: -3.09
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5