1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 337281
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C(=O)CCn2cccc2)CCC(CN2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCCCC1)CCn1cccc1
• InChI: InChI=1S/C18H29N3O/c22-18(8-13-19-9-4-5-10-19)21-14-6-17(7-15-21)16-20-11-2-1-3-12-20/h4-5,9-10,17H,1-3,6-8,11-16H2
• InChIKey: GEFXTIMRSCOVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-(pyrrol-1-yl)propan-1-one
• 别名: 4-(piperidin-1-ylmethyl)-1-[3-(1H-pyrrol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.4963629
• LogD (pH = 7.4): -0.6470768
• Log P: 1.9699845
• 摩尔折射率: 90.5242 cm^3
• 极化性: 35.098145 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.76
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5