N,N-dimethyl-3-[4-(piperidine-1-carbonyl)pyridin-2-yl]aniline

• ChemBase编号: 540319
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(N1CCCCC1)c1cc(c2cc(N(C)C)ccc2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)c1cccc(c1)N(C)C)N1CCCCC1
• InChI: InChI=1S/C19H23N3O/c1-21(2)17-8-6-7-15(13-17)18-14-16(9-10-20-18)19(23)22-11-4-3-5-12-22/h6-10,13-14H,3-5,11-12H2,1-2H3
• InChIKey: RYUCXCLPIYSQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(piperidine-1-carbonyl)pyridin-2-yl]aniline
• IUPAC传统名: N,N-dimethyl-3-[4-(piperidine-1-carbonyl)pyridin-2-yl]aniline
• 别名: N,N-dimethyl-3-[4-(piperidin-1-ylcarbonyl)pyridin-2-yl]aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9572427
• LogD (pH = 7.4): 3.0438285
• Log P: 3.0450516
• 摩尔折射率: 94.1077 cm^3
• 极化性: 36.54488 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.19
• LOG S: -3.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3