4-(1-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 327661
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)c(N2CCCC2)cccc1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-18(23-14-16-27-17-15-23)19-8-12-25(13-9-19)22(26)20-6-2-3-7-21(20)24-10-4-5-11-24/h2-3,6-7,18-19H,4-5,8-17H2,1H3
• InChIKey: NVFLRMQFFXKYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-(1-{1-[2-(1-pyrrolidinyl)benzoyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.122446015
• LogD (pH = 7.4): 1.6514373
• Log P: 2.470561
• 摩尔折射率: 110.6618 cm^3
• 极化性: 41.955334 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: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.77
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4