3-{1-[2-(adamantan-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 374273
• 分子式: C27H45N3O2
• 平均质量: 443.6651
• 单一同位素质量: 443.3511777
• SMILES: N1(C(=O)CC23CC4CC(C3)CC(C2)C4)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C27H45N3O2/c1-28-10-7-24(8-11-28)29(2)25(31)6-5-20-4-3-9-30(19-20)26(32)18-27-15-21-12-22(16-27)14-23(13-21)17-27/h20-24H,3-19H2,1-2H3
• InChIKey: WSQVOTGSTUMHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(adamantan-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[2-(adamantan-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(1-adamantylacetyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5166642
• LogD (pH = 7.4): 1.2238977
• Log P: 2.4042702
• 摩尔折射率: 129.1008 cm^3
• 极化性: 50.75645 Å^3
• 极化表面积: 43.86 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: 2.34
• LOG S: -3.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6