4-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 659500
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C19H24N4O3/c1-25-16-6-5-14(11-17(16)26-2)22-15-4-3-9-23(12-15)19(24)13-7-8-21-18(20)10-13/h5-8,10-11,15,22H,3-4,9,12H2,1-2H3,(H2,20,21)
• InChIKey: XJTHXSJMJCVFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: 4-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}pyridin-2-amine
• 别名: 4-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.94022423
• LogD (pH = 7.4): 1.2391787
• Log P: 1.2438184
• 摩尔折射率: 102.2072 cm^3
• 极化性: 37.668564 Å^3
• 极化表面积: 89.71 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: 2
• Log P: 0.49
• LOG S: -2.22
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5