(1H-indol-2-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 564069
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1([nH]c2c(c1)cccc2)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H29N3O/c1-17-7-8-21(26-17)16-25-11-9-18(10-12-25)14-24(2)15-20-13-19-5-3-4-6-22(19)23-20/h3-8,13,18,23H,9-12,14-16H2,1-2H3
• InChIKey: MXMOOBXDZKXMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-2-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: (1H-indol-2-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: (1H-indol-2-ylmethyl)methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amine

理论计算性质

JChem

• Acid pKa: 15.6609955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.9960644
• LogD (pH = 7.4): -0.0060739494
• Log P: 3.4050937
• 摩尔折射率: 107.987 cm^3
• 极化性: 42.716465 Å^3
• 极化表面积: 35.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.01
• 极化表面积: 35.41 Å^2
• 可自由旋转的化学键: 6