1-(1-{6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 448649
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)c2cnc(NCC3CC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCC1CC1)C
• InChI: InChI=1S/C20H29N3O2/c1-14(2)10-18(24)17-4-3-9-23(13-17)20(25)16-7-8-19(22-12-16)21-11-15-5-6-15/h7-8,12,14-15,17H,3-6,9-11,13H2,1-2H3,(H,21,22)
• InChIKey: DJDFECMUQCBOJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-[1-({6-[(cyclopropylmethyl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.919163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.764291
• LogD (pH = 7.4): 2.8902571
• Log P: 2.8921459
• 摩尔折射率: 100.7777 cm^3
• 极化性: 37.800526 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.86
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7