1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 459593
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H](C[C@@H](C1)CO)CN(C)C)C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H32N4O2/c1-13-17(14(2)21(5)19-13)6-7-18(24)22-10-15(9-20(3)4)8-16(11-22)12-23/h15-16,23H,6-12H2,1-5H3/t15-,16+/m1/s1
• InChIKey: QPJROVPVFOFGER-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4330547
• LogD (pH = 7.4): -2.1423454
• Log P: -0.046421625
• 摩尔折射率: 108.6986 cm^3
• 极化性: 37.14793 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.11
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6