1'-(pyridin-4-ylmethyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 770850
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1ccncc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1ccncc1)cccc2
• InChI: InChI=1S/C18H19N3O/c22-17-18(15-4-1-2-5-16(15)20-17)8-3-11-21(13-18)12-14-6-9-19-10-7-14/h1-2,4-7,9-10H,3,8,11-13H2,(H,20,22)
• InChIKey: WAMBQOJJNFJIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(pyridin-4-ylmethyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(pyridin-4-ylmethyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-(pyridin-4-ylmethyl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54986465
• LogD (pH = 7.4): 1.2411426
• Log P: 2.0768626
• 摩尔折射率: 87.487 cm^3
• 极化性: 33.177654 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -1.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2