4-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 454797
• 分子式: C30H39N3O3
• 平均质量: 489.64896
• 单一同位素质量: 489.29914212
• SMILES: C1(C(=O)N2CCC(C(N(Cc3ccncc3)C)Cc3ccccc3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C30H39N3O3/c1-32(22-24-10-16-31-17-11-24)27(20-23-8-4-2-5-9-23)25-12-18-33(19-13-25)29(35)26-21-28(34)36-30(26)14-6-3-7-15-30/h2,4-5,8-11,16-17,25-27H,3,6-7,12-15,18-22H2,1H3
• InChIKey: WFVAOAFFPHHIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)-1-oxaspiro[4.5]decan-2-one
• 别名: 4-[(4-{1-[methyl(4-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)carbonyl]-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.267626
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5433416
• LogD (pH = 7.4): 1.7324597
• Log P: 3.958761
• 摩尔折射率: 140.676 cm^3
• 极化性: 55.24914 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.71
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7