1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 830991
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C22H35N3O2/c1-23-12-4-13-24(16-15-23)18-22(26)25-14-3-5-20(17-25)7-6-19-8-10-21(27-2)11-9-19/h8-11,20H,3-7,12-18H2,1-2H3
• InChIKey: IYCAZCCOWORKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-(2-{3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7190167
• LogD (pH = 7.4): 1.0215479
• Log P: 2.2962506
• 摩尔折射率: 110.9776 cm^3
• 极化性: 43.201824 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.83
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6