(3S)-N,N-dimethyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]azepan-3-amine

• ChemBase编号: 687754
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(N1CCC(N2C[C@@H](N(C)C)CCCC2)CC1)c1cnccc1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C1CCN(CC1)C(=O)c1cccnc1)C
• InChI: InChI=1S/C19H30N4O/c1-21(2)18-7-3-4-11-23(15-18)17-8-12-22(13-9-17)19(24)16-6-5-10-20-14-16/h5-6,10,14,17-18H,3-4,7-9,11-13,15H2,1-2H3/t18-/m0/s1
• InChIKey: ICOAZXNFKSLHOW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2551272
• LogD (pH = 7.4): -1.7341292
• Log P: 1.0091497
• 摩尔折射率: 98.0553 cm^3
• 极化性: 37.800625 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.16
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3