8-[1-(3-chlorophenyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 565430
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: N1(c2cc(Cl)ccc2)CCC(N2CCC3(CC(=O)NC3)CC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O/c20-15-2-1-3-17(12-15)22-8-4-16(5-9-22)23-10-6-19(7-11-23)13-18(24)21-14-19/h1-3,12,16H,4-11,13-14H2,(H,21,24)
• InChIKey: ATXVWTMUIQKLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(3-chlorophenyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[1-(3-chlorophenyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[1-(3-chlorophenyl)-4-piperidinyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.739459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4801234
• LogD (pH = 7.4): -0.27532193
• Log P: 1.9284391
• 摩尔折射率: 98.4069 cm^3
• 极化性: 37.82122 Å^3
• 极化表面积: 35.58 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: 2.23
• LOG S: -3.64
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2