3-[1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 687295
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C2Cc3c(CC2)ccc(c3)OC)CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H34N2O2/c1-27-22-8-6-19-5-7-21(16-20(19)17-22)24-14-10-18(11-15-24)4-9-23(26)25-12-2-3-13-25/h6,8,17-18,21H,2-5,7,9-16H2,1H3
• InChIKey: OAUHUADEXDAHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(7-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08148995
• LogD (pH = 7.4): 1.0572879
• Log P: 3.3423445
• 摩尔折射率: 110.1143 cm^3
• 极化性: 42.707626 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4