1-cyclopropyl-4-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 387174
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CC2)OCc2ncccc2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H25N3O3/c23-18-11-14(12-22(18)16-4-5-16)19(24)21-9-6-17(7-10-21)25-13-15-3-1-2-8-20-15/h1-3,8,14,16-17H,4-7,9-13H2
• InChIKey: PXLFQZGZRSHBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32998878
• LogD (pH = 7.4): -0.32195204
• Log P: -0.32184854
• 摩尔折射率: 92.4763 cm^3
• 极化性: 36.152966 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.06
• LOG S: -1.76
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5