1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(thian-4-yl)piperidin-3-yl]propan-1-one

• ChemBase编号: 344118
• 分子式: C22H34N4OS
• 平均质量: 402.59656
• 单一同位素质量: 402.24533273
• SMILES: N1(C(=O)CCC2CN(C3CCSCC3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C22H34N4OS/c27-22(25-14-12-24(13-15-25)21-5-1-2-10-23-21)7-6-19-4-3-11-26(18-19)20-8-16-28-17-9-20/h1-2,5,10,19-20H,3-4,6-9,11-18H2
• InChIKey: XUBHQWBISDTCBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(thian-4-yl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(thian-4-yl)piperidin-3-yl]propan-1-one
• 别名: 1-(2-pyridinyl)-4-{3-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7406914
• LogD (pH = 7.4): 0.025829483
• Log P: 2.5824986
• 摩尔折射率: 118.243 cm^3
• 极化性: 45.486893 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 0.81
• LOG S: -4.22
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5