[(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 432870
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C22H35N5O/c1-18-23-21(22-6-3-4-9-27(18)22)16-26-14-19(12-20(15-26)17-28)13-25-8-5-7-24(2)10-11-25/h3-4,6,9,19-20,28H,5,7-8,10-17H2,1-2H3/t19-,20+/m1/s1
• InChIKey: ZULWZMUCXZHHTA-UXHICEINSA-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-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.613106
• LogD (pH = 7.4): -2.9822176
• Log P: -0.036767095
• 摩尔折射率: 116.1852 cm^3
• 极化性: 45.26018 Å^3
• 极化表面积: 47.25 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.47
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 5