2-{4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 484990
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)c1ncccc1C(=O)N)NC1CC1
• InChI: InChI=1S/C20H29N5O2/c21-18(26)17-2-1-9-22-19(17)25-12-7-16(8-13-25)24-10-5-14(6-11-24)20(27)23-15-3-4-15/h1-2,9,14-16H,3-8,10-13H2,(H2,21,26)(H,23,27)
• InChIKey: VDPZOMPWGAQPQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 1'-[3-(aminocarbonyl)pyridin-2-yl]-N-cyclopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.743686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1014714
• LogD (pH = 7.4): -1.534467
• Log P: 0.29092982
• 摩尔折射率: 105.4847 cm^3
• 极化性: 39.74948 Å^3
• 极化表面积: 91.56 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: 2
• Log P: 0.0
• LOG S: -3.22
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5