1-({1-[6-(cyclopentylamino)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 380484
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCC1)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H30N4O2/c26-20-6-3-11-25(20)15-16-9-12-24(13-10-16)21(27)17-7-8-19(22-14-17)23-18-4-1-2-5-18/h7-8,14,16,18H,1-6,9-13,15H2,(H,22,23)
• InChIKey: RMDUREGOQGFOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(cyclopentylamino)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(cyclopentylamino)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(cyclopentylamino)-3-pyridinyl]carbonyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2965382
• LogD (pH = 7.4): 1.415048
• Log P: 1.4168075
• 摩尔折射率: 107.129 cm^3
• 极化性: 40.056927 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5