1-(4-{[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 479235
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)C)CCC(N(CC2CCN(CC2)C)CCc2ccccc2)CC1
• Canonical SMILES: CN1CCC(CC1)CN(C1CCN(CC1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-19(26)24-16-11-22(12-17-24)25(15-10-20-6-4-3-5-7-20)18-21-8-13-23(2)14-9-21/h3-7,21-22H,8-18H2,1-2H3
• InChIKey: KQRPYEDVDHLKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.8358893
• LogD (pH = 7.4): -2.895407
• Log P: 1.9444112
• 摩尔折射率: 109.3471 cm^3
• 极化性: 42.544678 Å^3
• 极化表面积: 26.79 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: 1.45
• LOG S: -1.09
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6