1-ethyl-4-[2-(3-methoxypiperidine-1-carbonyl)-2,3-dihydro-1H-inden-2-yl]piperazine

• ChemBase编号: 717100
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(C(=O)N2CC(OC)CCC2)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: COC1CCCN(C1)C(=O)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC
• InChI: InChI=1S/C22H33N3O2/c1-3-23-11-13-25(14-12-23)22(15-18-7-4-5-8-19(18)16-22)21(26)24-10-6-9-20(17-24)27-2/h4-5,7-8,20H,3,6,9-17H2,1-2H3
• InChIKey: ZRNBXNWPAVWTRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[2-(3-methoxypiperidine-1-carbonyl)-2,3-dihydro-1H-inden-2-yl]piperazine
• IUPAC传统名: 1-ethyl-4-[2-(3-methoxypiperidine-1-carbonyl)-1,3-dihydroinden-2-yl]piperazine
• 别名: 1-ethyl-4-{2-[(3-methoxy-1-piperidinyl)carbonyl]-2,3-dihydro-1H-inden-2-yl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.079854816
• LogD (pH = 7.4): 1.6670326
• Log P: 2.2720158
• 摩尔折射率: 109.1289 cm^3
• 极化性: 42.560516 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: 1.81
• LOG S: -0.48
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2