(3R,4R)-4-cyclopropyl-3-methyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 543352
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: Cn1c(CN2CC[C@@]([C@@H](C2)C)(O)C2CC2)cc2c1cccc2
• InChI: InChI=1S/C19H26N2O/c1-14-12-21(10-9-19(14,22)16-7-8-16)13-17-11-15-5-3-4-6-18(15)20(17)2/h3-6,11,14,16,22H,7-10,12-13H2,1-2H3/t14-,19+/m1/s1
• InChIKey: NHENHYRAAJYNIL-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-3-methyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-3-methyl-1-[(1-methylindol-2-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.2811
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5189073
• LogD (pH = 7.4): 1.0948994
• Log P: 2.6588109
• 摩尔折射率: 90.4337 cm^3
• 极化性: 36.45172 Å^3
• 极化表面积: 28.4 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: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.62
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 3