N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 676166
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: C1(C(=O)N2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)(CC1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C25H37N3O2/c1-26-17-12-22(13-18-26)27(2)23(29)11-10-20-7-6-16-28(19-20)24(30)25(14-15-25)21-8-4-3-5-9-21/h3-5,8-9,20,22H,6-7,10-19H2,1-2H3
• InChIKey: JDJPIMSOBZALSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-{1-[(1-phenylcyclopropyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5828028
• LogD (pH = 7.4): 1.157756
• Log P: 2.3381286
• 摩尔折射率: 120.8022 cm^3
• 极化性: 47.07559 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: 3.14
• LOG S: -2.97
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6