ethyl 4-(cyclopropylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 505263
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2sc(cc2)CN2CCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(s1)CN1CCCC1)CC1CC1
• InChI: InChI=1S/C22H34N2O2S/c1-2-26-21(25)22(15-18-5-6-18)9-13-24(14-10-22)17-20-8-7-19(27-20)16-23-11-3-4-12-23/h7-8,18H,2-6,9-17H2,1H3
• InChIKey: QYYLKMZPTVXHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3259661
• LogD (pH = 7.4): 1.955695
• Log P: 4.151415
• 摩尔折射率: 111.7074 cm^3
• 极化性: 43.75525 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7