1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 400093
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC([C@](CC1)(O)C)(C)C)CCCC2
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H29N3O2/c1-17(2)12-21(11-10-18(17,3)23)16(22)9-8-15-13-6-4-5-7-14(13)19-20-15/h23H,4-12H2,1-3H3,(H,19,20)/t18-/m0/s1
• InChIKey: CGIFZFAGVGPWEL-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: (4S)-3,3,4-trimethyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.460747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.660537
• LogD (pH = 7.4): 1.660729
• Log P: 1.6607316
• 摩尔折射率: 91.4813 cm^3
• 极化性: 34.97639 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.91
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3