1-cyclopropyl-5-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 677427
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(CC(C(=O)N2CCC(CN3CCOCC3)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c23-18-4-1-16(14-22(18)17-2-3-17)19(24)21-7-5-15(6-8-21)13-20-9-11-25-12-10-20/h15-17H,1-14H2
• InChIKey: BKIPDLGWQPQUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopropyl-5-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.497758
• LogD (pH = 7.4): -0.75338423
• Log P: -0.15783212
• 摩尔折射率: 96.0119 cm^3
• 极化性: 37.46472 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: 0.49
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4