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

• ChemBase编号: 658128
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCC2CC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NCC1CC1
• InChI: InChI=1S/C20H28N4O2/c25-19-2-1-9-24(19)14-16-7-10-23(11-8-16)20(26)17-5-6-18(22-13-17)21-12-15-3-4-15/h5-6,13,15-16H,1-4,7-12,14H2,(H,21,22)
• InChIKey: SNKCUSOVBKMQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-({6-[(cyclopropylmethyl)amino]-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): 0.71477747
• LogD (pH = 7.4): 0.8407932
• Log P: 0.8426829
• 摩尔折射率: 102.6578 cm^3
• 极化性: 38.21904 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.88
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6