1-(2-chloropyridine-4-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 369691
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1ccnc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C19H23ClN4O/c1-2-23(13-15-5-8-21-9-6-15)17-4-3-11-24(14-17)19(25)16-7-10-22-18(20)12-16/h5-10,12,17H,2-4,11,13-14H2,1H3
• InChIKey: RCZMVQUACMIZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridine-4-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-(2-chloropyridine-4-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-(2-chloroisonicotinoyl)-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6617569
• LogD (pH = 7.4): 1.0879627
• Log P: 2.2256055
• 摩尔折射率: 101.0736 cm^3
• 极化性: 38.418324 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.24
• LOG S: -2.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4