3-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 787791
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CC(CCC(=O)N3CCCC3)CCC1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C27H35N3O/c1-2-30-25-10-4-3-9-23(25)24-18-22(11-13-26(24)30)20-28-15-7-8-21(19-28)12-14-27(31)29-16-5-6-17-29/h3-4,9-11,13,18,21H,2,5-8,12,14-17,19-20H2,1H3
• InChIKey: MGAZVJMPPWSLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(9-ethylcarbazol-3-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 9-ethyl-3-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)-9H-carbazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1308491
• LogD (pH = 7.4): 2.5827372
• Log P: 4.443208
• 摩尔折射率: 128.2978 cm^3
• 极化性: 51.980682 Å^3
• 极化表面积: 28.48 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: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.52
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5