1-[4-(2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-[4-(methylsulfanyl)phenyl]pyridine-3-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 501330
• 分子式: C30H41N5O3S
• 平均质量: 551.74324
• 单一同位素质量: 551.2930112
• SMILES: c1(c(C(=O)N2CCN(C(=O)C)CC2)ccc(n1)c1ccc(SC)cc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)N1CCN(CC1)C(=O)C)c1ccc(cc1)SC
• InChI: InChI=1S/C30H41N5O3S/c1-22(37)32-16-18-34(19-17-32)30(38)27-9-10-28(24-5-7-26(39-2)8-6-24)31-29(27)33-14-11-25(12-15-33)35-13-3-4-23(20-35)21-36/h5-10,23,25,36H,3-4,11-21H2,1-2H3
• InChIKey: QQYHJZCKQUACAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-[4-(methylsulfanyl)phenyl]pyridine-3-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-[4-(methylsulfanyl)phenyl]pyridine-3-carbonyl)piperazin-1-yl]ethanone
• 别名: (1'-{3-[(4-acetyl-1-piperazinyl)carbonyl]-6-[4-(methylthio)phenyl]-2-pyridinyl}-1,4'-bipiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0608382
• LogD (pH = 7.4): 0.29852545
• Log P: 2.338397
• 摩尔折射率: 159.254 cm^3
• 极化性: 61.711285 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.13
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5