4-(1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine

• ChemBase编号: 390278
• 分子式: C22H43N3O
• 平均质量: 365.59632
• 单一同位素质量: 365.34061301
• SMILES: N1(CC(C2CCN(CC2)CC(C)C)CC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN1CCC(C1)C1CCN(CC1)CC(C)C
• InChI: InChI=1S/C22H43N3O/c1-19(2)16-24-11-6-21(7-12-24)22-8-13-25(18-22)17-20-4-9-23(10-5-20)14-15-26-3/h19-22H,4-18H2,1-3H3
• InChIKey: BTSKLLFYEOBSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine
• IUPAC传统名: 4-(1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine
• 别名: 1-isobutyl-4-(1-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -7.3496857
• LogD (pH = 7.4): -4.303919
• Log P: 2.6203659
• 摩尔折射率: 112.732 cm^3
• 极化性: 44.36136 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -1.6
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6