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

• ChemBase编号: 487994
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C2Cc3c(CC2)ccc(c3)OC)CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)N1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C23H34N2O3/c1-27-22-6-4-19-3-5-21(16-20(19)17-22)24-10-8-18(9-11-24)2-7-23(26)25-12-14-28-15-13-25/h4,6,17-18,21H,2-3,5,7-16H2,1H3
• InChIKey: VCJSVIYLGWCIBO-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-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[1-(7-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70578784
• LogD (pH = 7.4): 0.43299004
• Log P: 2.7180467
• 摩尔折射率: 111.6478 cm^3
• 极化性: 43.394592 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.59
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4