1-(2-chloropyridine-4-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine

• ChemBase编号: 347750
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22ClN3O/c1-13-5-6-16(10-14(13)2)22-17-4-3-9-23(12-17)19(24)15-7-8-21-18(20)11-15/h5-8,10-11,17,22H,3-4,9,12H2,1-2H3
• InChIKey: OXKZQQAKJOGENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridine-4-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• IUPAC传统名: 1-(2-chloropyridine-4-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• 别名: 1-(2-chloroisonicotinoyl)-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4951177
• LogD (pH = 7.4): 3.6424491
• Log P: 3.644694
• 摩尔折射率: 100.2154 cm^3
• 极化性: 36.936424 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.55
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3