dimethyl(1-{3-[3-(piperidine-1-carbonyl)pyridin-2-yl]phenyl}ethyl)amine

• ChemBase编号: 742007
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(C(=O)N2CCCCC2)c(c2cc(C(N(C)C)C)ccc2)nccc1
• Canonical SMILES: CC(c1cccc(c1)c1ncccc1C(=O)N1CCCCC1)N(C)C
• InChI: InChI=1S/C21H27N3O/c1-16(23(2)3)17-9-7-10-18(15-17)20-19(11-8-12-22-20)21(25)24-13-5-4-6-14-24/h7-12,15-16H,4-6,13-14H2,1-3H3
• InChIKey: SKQATNRMZCFNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(1-{3-[3-(piperidine-1-carbonyl)pyridin-2-yl]phenyl}ethyl)amine
• IUPAC传统名: dimethyl(1-{3-[3-(piperidine-1-carbonyl)pyridin-2-yl]phenyl}ethyl)amine
• 别名: N,N-dimethyl-1-{3-[3-(piperidin-1-ylcarbonyl)pyridin-2-yl]phenyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.023914466
• LogD (pH = 7.4): 1.422397
• Log P: 3.2949793
• 摩尔折射率: 102.6406 cm^3
• 极化性: 40.638355 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4