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

• ChemBase编号: 550642
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(N3CCSCC3)CC2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C22H32N4O2S/c27-21-5-4-18(17-26(21)10-6-19-3-1-2-9-23-19)22(28)25-11-7-20(8-12-25)24-13-15-29-16-14-24/h1-3,9,18,20H,4-8,10-17H2
• InChIKey: NHSWPGVLVFNPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)ethyl]-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(pyridin-2-yl)ethyl]-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(2-pyridinyl)ethyl]-5-{[4-(4-thiomorpholinyl)-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): -2.6841497
• LogD (pH = 7.4): -0.91182023
• Log P: 0.32094714
• 摩尔折射率: 116.9012 cm^3
• 极化性: 45.55734 Å^3
• 极化表面积: 56.75 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: 0.4
• LOG S: -1.79
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5