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

• ChemBase编号: 743420
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1(Cc2oc(cc2)CCC)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H](CO)C[C@@H](C1)CN1CCCN(CC1)C
• InChI: InChI=1S/C21H37N3O2/c1-3-5-20-6-7-21(26-20)16-24-14-18(12-19(15-24)17-25)13-23-9-4-8-22(2)10-11-23/h6-7,18-19,25H,3-5,8-17H2,1-2H3/t18-,19+/m1/s1
• InChIKey: GVERNIWPOZMPLU-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.58752
• LogD (pH = 7.4): -1.6700048
• Log P: 1.5474355
• 摩尔折射率: 108.6536 cm^3
• 极化性: 42.164356 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.11
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 7