1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 705578
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)Cn2nccc2)C[C@@H](CN2CCN(CCC2)C)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)Cn1cccn1
• InChI: InChI=1S/C18H31N5O2/c1-20-5-3-6-21(9-8-20)11-16-10-17(15-24)13-22(12-16)18(25)14-23-7-2-4-19-23/h2,4,7,16-17,24H,3,5-6,8-15H2,1H3/t16-,17-/m1/s1
• InChIKey: NDUDZWZUKBKVOH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(pyrazol-1-yl)ethanone
• 别名: [(3R*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.762083
• LogD (pH = 7.4): -3.256808
• Log P: -1.0746075
• 摩尔折射率: 110.0489 cm^3
• 极化性: 38.189747 Å^3
• 极化表面积: 64.84 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: -0.7
• LOG S: -2.46
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5