N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 427147
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C20H22ClN3O3/c21-17-8-19-18(26-13-27-19)7-16(17)12-24-6-2-3-14(11-24)9-23-20(25)15-4-1-5-22-10-15/h1,4-5,7-8,10,14H,2-3,6,9,11-13H2,(H,23,25)
• InChIKey: DLKLQGGRIWGYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-({1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43300343
• LogD (pH = 7.4): 2.020761
• Log P: 2.3106046
• 摩尔折射率: 103.2308 cm^3
• 极化性: 39.901093 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.23
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5