4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 862415
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C1(C(=O)N2CCC(CN3CCOCC3)CC2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H30N4O3/c26-20-13-19(16-25(20)15-17-1-5-22-6-2-17)21(27)24-7-3-18(4-8-24)14-23-9-11-28-12-10-23/h1-2,5-6,18-19H,3-4,7-16H2
• InChIKey: FDDJKRRKWPALOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0106938
• LogD (pH = 7.4): -1.1583364
• Log P: -0.5611646
• 摩尔折射率: 106.6554 cm^3
• 极化性: 41.355736 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -1.5
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5