1-cyclopropyl-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 562364
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(CC(C(=O)N2CCC(N3CCSCC3)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H29N3O2S/c22-17-4-1-14(13-21(17)16-2-3-16)18(23)20-7-5-15(6-8-20)19-9-11-24-12-10-19/h14-16H,1-13H2
• InChIKey: GCELGDZXXBWWNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9998977
• LogD (pH = 7.4): -1.2709565
• Log P: -0.03877365
• 摩尔折射率: 97.4795 cm^3
• 极化性: 37.982613 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.06
• LOG S: -0.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3