[(3S,5R)-1-(1-benzothiophen-2-ylmethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 591767
• 分子式: C22H33N3OS
• 平均质量: 387.58192
• 单一同位素质量: 387.23443369
• SMILES: c1(sc2c(c1)cccc2)CN1C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H33N3OS/c1-23-7-4-8-24(10-9-23)13-18-11-19(17-26)15-25(14-18)16-21-12-20-5-2-3-6-22(20)27-21/h2-3,5-6,12,18-19,26H,4,7-11,13-17H2,1H3/t18-,19+/m1/s1
• InChIKey: PYOMFQAOQWJWRK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(1-benzothiophen-2-ylmethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(1-benzothiophen-2-ylmethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(1-benzothien-2-ylmethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2374206
• LogD (pH = 7.4): -1.5851868
• Log P: 2.3290007
• 摩尔折射率: 115.1122 cm^3
• 极化性: 46.05192 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 3.39
• LOG S: -3.37
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5