(3S,4R)-1-(7-chloro-1-methyl-1H-indole-2-carbonyl)-3-ethyl-4-methylpiperidin-4-ol

• ChemBase编号: 435981
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C18H23ClN2O2/c1-4-13-11-21(9-8-18(13,2)23)17(22)15-10-12-6-5-7-14(19)16(12)20(15)3/h5-7,10,13,23H,4,8-9,11H2,1-3H3/t13-,18+/m0/s1
• InChIKey: UEXZJYZJPHNGOH-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(7-chloro-1-methyl-1H-indole-2-carbonyl)-3-ethyl-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(7-chloro-1-methylindole-2-carbonyl)-3-ethyl-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-1-[(7-chloro-1-methyl-1H-indol-2-yl)carbonyl]-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708082
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6402504
• LogD (pH = 7.4): 2.6402504
• Log P: 2.6402507
• 摩尔折射率: 92.9752 cm^3
• 极化性: 36.63478 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.44
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2