N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 724142
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(CCC(=O)NCC2(CCN(CC2)C)c2ccccc2)CCCC1)C
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)CCC1CCCCN1C)c1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-24-16-13-22(14-17-24,19-8-4-3-5-9-19)18-23-21(26)12-11-20-10-6-7-15-25(20)2/h3-5,8-9,20H,6-7,10-18H2,1-2H3,(H,23,26)
• InChIKey: AETOQZVZBXCDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• 极化性: 42.621975 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.23071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.002647
• LogD (pH = 7.4): -1.0793726
• Log P: 2.519905
• 摩尔折射率: 108.8204 cm^3

Provided by Chembridge

• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.91