1-(pyrrolidin-1-yl)-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 635492
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCCC1)CN1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O2/c25-21(24-8-3-4-9-24)17-23-12-10-22(11-13-23)16-18-7-14-26-20-6-2-1-5-19(20)15-18/h1-2,5-6,18H,3-4,7-17H2
• InChIKey: SKIKHUZAUQJWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethanone
• 别名: 1-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0321234
• LogD (pH = 7.4): 0.7338124
• Log P: 1.752951
• 摩尔折射率: 104.4512 cm^3
• 极化性: 40.628036 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.02
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4