N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridazine-4-carboxamide

• ChemBase编号: 438990
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)c1cnncc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccnnc1)C
• InChI: InChI=1S/C20H25ClN4O/c1-24(20(26)18-6-10-22-23-14-18)15-17-8-12-25(13-9-17)11-7-16-2-4-19(21)5-3-16/h2-6,10,14,17H,7-9,11-13,15H2,1H3
• InChIKey: NLZZADXTZNFBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridazine-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridazine-4-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridazine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.039518
• LogD (pH = 7.4): 0.537442
• Log P: 2.1783817
• 摩尔折射率: 107.0777 cm^3
• 极化性: 40.12901 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6