4-{1-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 398561
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C22H32N2O3/c1-16(23-10-12-27-13-11-23)17-6-8-24(9-7-17)22(25)20-14-18-4-3-5-19(18)15-21(20)26-2/h14-17H,3-13H2,1-2H3
• InChIKey: BDCXKLWWLHUFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-(1-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-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): 0.21420647
• LogD (pH = 7.4): 1.9876163
• Log P: 2.8067338
• 摩尔折射率: 108.0366 cm^3
• 极化性: 41.337055 Å^3
• 极化表面积: 42.01 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: 2.4
• LOG S: -3.96
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4