1-cyclopentyl-5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 581087
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(CC(C(=O)N2CCC(c3n(cnn3)C)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C19H29N5O2/c1-22-13-20-21-18(22)14-8-10-23(11-9-14)19(26)15-6-7-17(25)24(12-15)16-4-2-3-5-16/h13-16H,2-12H2,1H3
• InChIKey: PNNYOGLCQFCQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopentyl-5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4292001E-4
• LogD (pH = 7.4): -8.1974074E-5
• Log P: -7.9921665E-5
• 摩尔折射率: 100.1749 cm^3
• 极化性: 37.753174 Å^3
• 极化表面积: 71.33 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: 0.5
• LOG S: -2.25
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3