1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 579036
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: C(=O)(C1CN(C2CCN(c3ncccc3Cl)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccc1Cl)NC1CC1
• InChI: InChI=1S/C19H27ClN4O/c20-17-4-1-9-21-18(17)23-11-7-16(8-12-23)24-10-2-3-14(13-24)19(25)22-15-5-6-15/h1,4,9,14-16H,2-3,5-8,10-13H2,(H,22,25)
• InChIKey: SYLSQWXVVNKRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(3-chloropyridin-2-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.24779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2057681
• LogD (pH = 7.4): 0.17163402
• Log P: 2.2002416
• 摩尔折射率: 101.0571 cm^3
• 极化性: 38.79353 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.28
• LOG S: -3.79
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4