3-[(dimethylamino)methyl]-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-ol

• ChemBase编号: 544441
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H27N3O/c1-19(2)13-18(22)9-6-10-21(14-18)12-16-11-15-7-4-5-8-17(15)20(16)3/h4-5,7-8,11,22H,6,9-10,12-14H2,1-3H3
• InChIKey: CIWVRKNLGNJPBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(1-methylindol-2-yl)methyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-methyl-1H-indol-2-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0582006
• LogD (pH = 7.4): -0.40390068
• Log P: 1.8749576
• 摩尔折射率: 91.8736 cm^3
• 极化性: 36.865032 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.9
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 4